CID 406007

N-(3-mercaptobenzoyl)-beta-alaninamide

Structural Information

Molecular Formula
C10H12N2O2S
SMILES
C1=CC(=CC(=C1)S)C(=O)NCCC(=O)N
InChI
InChI=1S/C10H12N2O2S/c11-9(13)4-5-12-10(14)7-2-1-3-8(15)6-7/h1-3,6,15H,4-5H2,(H2,11,13)(H,12,14)
InChIKey
CIAFYHSBGJVQGI-UHFFFAOYSA-N
Compound name
N-(3-amino-3-oxopropyl)-3-sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

224.06195 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06923 148.6
[M+Na]+ 247.05117 154.6
[M-H]- 223.05467 151.6
[M+NH4]+ 242.09577 166.2
[M+K]+ 263.02511 151.5
[M+H-H2O]+ 207.05921 141.7
[M+HCOO]- 269.06015 167.4
[M+CH3COO]- 283.07580 191.9
[M+Na-2H]- 245.03662 149.8
[M]+ 224.06140 148.8
[M]- 224.06250 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.