CID 7414

Thiobenzoic acid

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)S

InChI

InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

InChIKey

UIJGNTRUPZPVNG-UHFFFAOYSA-N

Compound name

benzenecarbothioic S-acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 20
References: 12376
Patents: 138.01393 Da
Monoisotopic Mass: 2.4
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]+	139.02121	123.7
[M+Na]+	161.00315	132.2
[M-H]-	137.00665	128.0
[M+NH4]+	156.04775	145.9
[M+K]+	176.97709	130.3
[M+H-H2O]+	121.01119	118.5
[M+HCOO]-	183.01213	143.0
[M+CH3COO]-	197.02778	171.2
[M+Na-2H]-	158.98860	128.4
[M]+	138.01338	125.2
[M]-	138.01448	125.2

Literature stripe

literature stripe

Patent stripe

patents stripe