CID 135504063

5(6)-amino-2-chloro-6(5)-nitrobenzimidazole

Structural Information

Molecular Formula
C7H5ClN4O2
SMILES
C1=C(C(=CC2=C1N=C(N2)Cl)[N+](=O)[O-])N
InChI
InChI=1S/C7H5ClN4O2/c8-7-10-4-1-3(9)6(12(13)14)2-5(4)11-7/h1-2H,9H2,(H,10,11)
InChIKey
ZMECRKHQSBYASM-UHFFFAOYSA-N
Compound name
2-chloro-6-nitro-1H-benzimidazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

212.0101 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.01738 137.9
[M+Na]+ 234.99932 148.6
[M-H]- 211.00282 139.1
[M+NH4]+ 230.04392 155.9
[M+K]+ 250.97326 139.7
[M+H-H2O]+ 195.00736 136.6
[M+HCOO]- 257.00830 157.8
[M+CH3COO]- 271.02395 177.7
[M+Na-2H]- 232.98477 146.7
[M]+ 212.00955 137.2
[M]- 212.01065 137.2
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