CID 3607383

2-{[(4-chlorophenyl)(phenyl)methyl]sulfanyl}acetic acid

Structural Information

Molecular Formula

C₁₅H₁₃ClO₂S

SMILES

C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)SCC(=O)O

InChI

InChI=1S/C15H13ClO2S/c16-13-8-6-12(7-9-13)15(19-10-14(17)18)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,17,18)

InChIKey

CXVSAFMADFFFAM-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 292.03247 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	293.039746	161.9
[M+Na]+	315.021688	169.1
[M-H]-	291.025194	167.3
[M+NH4]+	310.066293	177.8
[M+K]+	330.995628	163.0
[M+H-H2O]+	275.029730	155.9
[M+HCOO]-	337.030671	173.5
[M+CH3COO]-	351.046321	195.9
[M+Na-2H]-	313.007136	162.9
[M]+	292.03192142	165.3
[M]-	292.03301858	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe