CID 169501801

N-acetyl-s-(5-hydroxy-1h-benzo[d]imidazol-2-yl)cysteine

Structural Information

Molecular Formula
C12H13N3O4S
SMILES
CC(=O)NC(CSC1=NC2=C(N1)C=C(C=C2)O)C(=O)O
InChI
InChI=1S/C12H13N3O4S/c1-6(16)13-10(11(18)19)5-20-12-14-8-3-2-7(17)4-9(8)15-12/h2-4,10,17H,5H2,1H3,(H,13,16)(H,14,15)(H,18,19)
InChIKey
BISPTSPGUCPKEQ-UHFFFAOYSA-N
Compound name
2-acetamido-3-[(6-hydroxy-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

295.06268 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.069956 163.4
[M+Na]+ 318.051898 170.7
[M-H]- 294.055404 162.0
[M+NH4]+ 313.096503 177.0
[M+K]+ 334.025838 166.5
[M+H-H2O]+ 278.059940 157.1
[M+HCOO]- 340.060881 176.0
[M+CH3COO]- 354.076531 195.5
[M+Na-2H]- 316.037346 164.0
[M]+ 295.06213142 165.7
[M]- 295.06322858 165.7
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.