CID 688144

163725-12-0

Structural Information

Molecular Formula

C₁₄H₉NO₂S

SMILES

C1=CC=C(C(=C1)C#N)SC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C14H9NO2S/c15-9-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)14(16)17/h1-8H,(H,16,17)

InChIKey

FMGHXZOIAXNGOL-UHFFFAOYSA-N

Compound name

2-(2-cyanophenyl)sulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 255.0354 Da
Monoisotopic Mass: 3.2
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]+	256.04268	152.4
[M+Na]+	278.02462	165.6
[M+NH4]+	273.06922	157.5
[M+K]+	293.99856	154.1
[M-H]-	254.02812	149.0
[M+Na-2H]-	276.01007	158.0
[M]+	255.03485	153.0
[M]-	255.03595	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe