Metabolite cyanide

Name
cyanide
Description
Not Available
Structure
Synonyms
Not Available
UNII
2WTB3V159F
CAS number
Not Available
Weight
Average: 27.0253
Monoisotopic: 27.010899037
Chemical Formula
CHN
InChI Key
LELOWRISYMNNSU-UHFFFAOYSA-N
InChI
InChI=1S/CHN/c1-2/h1H
IUPAC Name
formonitrile
SMILES
C#N
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-9000000000-74b665f5c9189546344a
Mass Spectrum (Electron Ionization)MSsplash10-004i-9000000000-ff23e89c9d09e6b92cbc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-b313ae82ed10eddc1c99
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-4bcb503d6f4a8e94d285
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-b313ae82ed10eddc1c99
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-4bcb503d6f4a8e94d285
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-b313ae82ed10eddc1c99
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-4bcb503d6f4a8e94d285
1H NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-108.84983
predicted
DeepCCS 1.0 (2019)
[M+H]+110.601074
predicted
DeepCCS 1.0 (2019)
[M+Na]+117.34939
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060292
KEGG Compound
C01326
ChemSpider
748
BindingDB
50152968
ChEBI
18407
ChEMBL
CHEMBL183419
Wikipedia
Cyanide
Predicted Properties
PropertyValueSource
Water Solubility3.26 mg/mLALOGPS
logP-0.65ALOGPS
logP-0.35Chemaxon
logS-0.92ALOGPS
pKa (Strongest Acidic)9.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area23.79 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity7.01 m3·mol-1Chemaxon
Polarizability2.31 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon