CID 875824

88382-49-4

Structural Information

Molecular Formula

C₁₄H₁₂O₂S

SMILES

C1=CC=C(C=C1)SCC2=CC=C(C=C2)C(=O)O

InChI

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

InChIKey

PPCGTVWKHISHFJ-UHFFFAOYSA-N

Compound name

4-(phenylsulfanylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
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]+	245.06308	152.5
[M+Na]+	267.04502	166.5
[M+NH4]+	262.08962	161.7
[M+K]+	283.01896	157.0
[M-H]-	243.04852	157.0
[M+Na-2H]-	265.03047	161.4
[M]+	244.05525	156.3
[M]-	244.05635	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe