CID 22351612

4-mercapto-benzamide

Structural Information

Molecular Formula
C7H7NOS
SMILES
C1=CC(=CC=C1C(=O)N)S
InChI
InChI=1S/C7H7NOS/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H2,8,9)
InChIKey
CTOUXQDUYJORQK-UHFFFAOYSA-N
Compound name
4-sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

349
Patents

153.02484 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.03212 128.1
[M+Na]+ 176.01406 136.6
[M-H]- 152.01756 131.9
[M+NH4]+ 171.05866 149.3
[M+K]+ 191.98800 133.9
[M+H-H2O]+ 136.02210 122.6
[M+HCOO]- 198.02304 147.6
[M+CH3COO]- 212.03869 176.3
[M+Na-2H]- 173.99951 131.4
[M]+ 153.02429 128.1
[M]- 153.02539 128.1
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