CID 42854

O-((2,3-xylyl)thio)benzoic acid

Structural Information

Molecular Formula

C₁₅H₁₄O₂S

SMILES

CC1=C(C(=CC=C1)SC2=CC=CC=C2C(=O)O)C

InChI

InChI=1S/C15H14O2S/c1-10-6-5-9-13(11(10)2)18-14-8-4-3-7-12(14)15(16)17/h3-9H,1-2H3,(H,16,17)

InChIKey

IUHMFGGYIMDALM-UHFFFAOYSA-N

Compound name

2-(2,3-dimethylphenyl)sulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 258.07144 Da
Monoisotopic Mass: 5.1
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]+	259.078716	155.9
[M+Na]+	281.060658	164.5
[M-H]-	257.064164	162.1
[M+NH4]+	276.105263	173.0
[M+K]+	297.034598	159.6
[M+H-H2O]+	241.068700	149.3
[M+HCOO]-	303.069641	173.0
[M+CH3COO]-	317.085291	193.7
[M+Na-2H]-	279.046106	157.0
[M]+	258.07089142	158.5
[M]-	258.07198858	158.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.