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]+ 225.069226 148.6
[M+Na]+ 247.051168 154.6
[M-H]- 223.054674 151.6
[M+NH4]+ 242.095773 166.2
[M+K]+ 263.025108 151.5
[M+H-H2O]+ 207.059210 141.7
[M+HCOO]- 269.060151 167.4
[M+CH3COO]- 283.075801 191.9
[M+Na-2H]- 245.036616 149.8
[M]+ 224.06140142 148.8
[M]- 224.06249858 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

literature stripe

Patent stripe

patents stripe