CID 64583888

2-(acetylamino)-3-[(1h-benzimidazol-2-yl)thio]propanoic acid

Structural Information

Molecular Formula
C12H13N3O3S
SMILES
CC(=O)NC(CSC1=NC2=CC=CC=C2N1)C(=O)O
InChI
InChI=1S/C12H13N3O3S/c1-7(16)13-10(11(17)18)6-19-12-14-8-4-2-3-5-9(8)15-12/h2-5,10H,6H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKey
PHMWCBDMAFIUQY-UHFFFAOYSA-N
Compound name
2-acetamido-3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

279.06775 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.07503 160.7
[M+Na]+ 302.05697 167.9
[M-H]- 278.06047 160.4
[M+NH4]+ 297.10157 175.5
[M+K]+ 318.03091 163.8
[M+H-H2O]+ 262.06501 154.0
[M+HCOO]- 324.06595 174.6
[M+CH3COO]- 338.08160 194.2
[M+Na-2H]- 300.04242 162.1
[M]+ 279.06720 163.0
[M]- 279.06830 163.0
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

No patent data available for this compound.