CID 96035

2-(acetylthio)benzoic acid

Structural Information

Molecular Formula
C9H8O3S
SMILES
CC(=O)SC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C9H8O3S/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey
HIHUAMSKWMGUNW-UHFFFAOYSA-N
Compound name
2-acetylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

196.01941 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.02669 138.9
[M+Na]+ 219.00863 146.7
[M-H]- 195.01213 141.7
[M+NH4]+ 214.05323 158.0
[M+K]+ 234.98257 144.1
[M+H-H2O]+ 179.01667 133.4
[M+HCOO]- 241.01761 155.6
[M+CH3COO]- 255.03326 179.0
[M+Na-2H]- 216.99408 140.4
[M]+ 196.01886 141.0
[M]- 196.01996 141.0
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