Metabolite β-(p-chlorophenyl)-4-hydroxybutyric acid

Name
β-(p-chlorophenyl)-4-hydroxybutyric acid
Description
Not Available
Structure
3D
Similar Structures
Synonyms
3-(4-chlorophenyl)-4-hydroxybutyric acid
UNII
Not Available
CAS number
Not Available
Weight
Average: 196.63
Monoisotopic: 196.0291072
Chemical Formula
C10H9ClO2
InChI Key
BAMWGKUPGNZGOM-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-5H,1,6H2,(H,12,13)
IUPAC Name
3-(4-chlorophenyl)but-3-enoic acid
SMILES
OC(=O)CC(=C)C1=CC=C(Cl)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uds-0900000000-c9c04aaf75483906ccbd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-811e1735be43756fde40
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-e8ede65d05614acee4cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-9500000000-93cacf6c58109808a3a9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-6af3de1bb1e5f8ba2467
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9600000000-412173a65247503d0397
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-138.3209
predicted
DeepCCS 1.0 (2019)
[M+H]+140.71648
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.04576
predicted
DeepCCS 1.0 (2019)
ChemSpider
27285299
Predicted Properties
PropertyValueSource
Water Solubility0.357 mg/mLALOGPS
logP2.98ALOGPS
logP2.74Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.99Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity51.1 m3·mol-1Chemaxon
Polarizability19.14 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon