Metabolite fluoro-β-alanine (FBAL)

Name
fluoro-β-alanine (FBAL)
Description
Not Available
Structure
Synonyms
Not Available
UNII
1461S5575Q
CAS number
Not Available
Weight
Average: 107.0836
Monoisotopic: 107.038256646
Chemical Formula
C3H6FNO2
InChI Key
OJQNRNQELNLWHH-UHFFFAOYSA-N
InChI
InChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)
IUPAC Name
3-amino-2-fluoropropanoic acid
SMILES
NCC(F)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9000000000-2cf929dc9085d065fdfb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-9000000000-8c3b276b6973fae577aa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-566480d4ce3e54f540d6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-9000000000-ae31cb05850f79387c49
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-07xr-9200000000-34841fbbedab7d9ce7a1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-382943ca31b3fc35d6d6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-7dc4e1479b29d3ee380e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-110.0907975
predicted
DarkChem Lite v0.1.0
[M-H]-110.0907975
predicted
DarkChem Lite v0.1.0
[M-H]-125.36866
predicted
DeepCCS 1.0 (2019)
[M-H]-125.36866
predicted
DeepCCS 1.0 (2019)
[M+H]+110.6345975
predicted
DarkChem Lite v0.1.0
[M+H]+110.6345975
predicted
DarkChem Lite v0.1.0
[M+H]+128.1666
predicted
DeepCCS 1.0 (2019)
[M+H]+128.1666
predicted
DeepCCS 1.0 (2019)
[M+Na]+110.3635975
predicted
DarkChem Lite v0.1.0
[M+Na]+110.3635975
predicted
DarkChem Lite v0.1.0
[M+Na]+136.28317
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.28317
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility122.0 mg/mLALOGPS
logP-3ALOGPS
logP-3Chemaxon
logS0.06ALOGPS
pKa (Strongest Acidic)2.97Chemaxon
pKa (Strongest Basic)9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity20.35 m3·mol-1Chemaxon
Polarizability8.62 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon