CID 22787

Thiohippuric acid

Structural Information

Molecular Formula
C9H9NO2S
SMILES
C1=CC=C(C=C1)C(=O)NCC(=O)S
InChI
InChI=1S/C9H9NO2S/c11-8(13)6-10-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12)(H,11,13)
InChIKey
DNGNKJUEEPHJFU-UHFFFAOYSA-N
Compound name
2-benzamidoethanethioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

195.0354 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.042676 140.3
[M+Na]+ 218.024618 146.9
[M-H]- 194.028124 144.0
[M+NH4]+ 213.069223 159.6
[M+K]+ 233.998558 144.5
[M+H-H2O]+ 178.032660 134.0
[M+HCOO]- 240.033601 159.2
[M+CH3COO]- 254.049251 183.2
[M+Na-2H]- 216.010066 143.2
[M]+ 195.03485142 141.7
[M]- 195.03594858 141.7
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