CID 74337

1699-03-2

Structural Information

Molecular Formula

C₁₄H₁₂O₂S

SMILES

C1=CC=C(C=C1)SCC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C14H12O2S/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)

InChIKey

QXPRAGVOCILNHG-UHFFFAOYSA-N

Compound name

2-(phenylsulfanylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 73
Patents: 244.0558 Da
Monoisotopic Mass: 3.5
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]+	245.063076	152.6
[M+Na]+	267.045018	159.9
[M-H]-	243.048524	158.1
[M+NH4]+	262.089623	169.6
[M+K]+	283.018958	155.1
[M+H-H2O]+	227.053060	145.8
[M+HCOO]-	289.054001	170.0
[M+CH3COO]-	303.069651	188.4
[M+Na-2H]-	265.030466	155.4
[M]+	244.05525142	154.0
[M]-	244.05634858	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe