CID 7414

Thiobenzoic acid

Structural Information

Molecular Formula
C7H6OS
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

10658
Patents

138.01393 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.02121 125.0
[M+Na]+ 161.00315 138.1
[M+NH4]+ 156.04775 135.0
[M+K]+ 176.97709 129.7
[M-H]- 137.00665 127.9
[M+Na-2H]- 158.98860 132.5
[M]+ 138.01338 128.2
[M]- 138.01448 128.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe