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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	280.075026	160.7
[M+Na]+	302.056968	167.9
[M-H]-	278.060474	160.4
[M+NH4]+	297.101573	175.5
[M+K]+	318.030908	163.8
[M+H-H2O]+	262.065010	154.0
[M+HCOO]-	324.065951	174.6
[M+CH3COO]-	338.081601	194.2
[M+Na-2H]-	300.042416	162.1
[M]+	279.06720142	163.0
[M]-	279.06829858	163.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.