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]+ 296.06996 163.4
[M+Na]+ 318.05190 170.7
[M-H]- 294.05540 162.0
[M+NH4]+ 313.09650 177.0
[M+K]+ 334.02584 166.5
[M+H-H2O]+ 278.05994 157.1
[M+HCOO]- 340.06088 176.0
[M+CH3COO]- 354.07653 195.5
[M+Na-2H]- 316.03735 164.0
[M]+ 295.06213 165.7
[M]- 295.06323 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.