CID 366613

88382-51-8

Structural Information

Molecular Formula

C₁₄H₁₁ClO₂S

SMILES

C1=CC(=CC=C1CSC2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C14H11ClO2S/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-8H,9H2,(H,16,17)

InChIKey

WLILBDMBJNDKRT-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)sulfanylmethyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 278.0168 Da
Monoisotopic Mass: 4.1
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]+	279.02408	157.3
[M+Na]+	301.00602	166.2
[M-H]-	277.00952	163.2
[M+NH4]+	296.05062	174.2
[M+K]+	316.97996	159.8
[M+H-H2O]+	261.01406	151.6
[M+HCOO]-	323.01500	170.2
[M+CH3COO]-	337.03065	193.3
[M+Na-2H]-	298.99147	159.2
[M]+	278.01625	161.3
[M]-	278.01735	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe