CID 46886492

Chembl1092967

Structural Information

Molecular Formula
C15H13N3O4
SMILES
COC1=CC(=C(C=C1)C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])OC
InChI
InChI=1S/C15H13N3O4/c1-21-10-4-5-11(14(8-10)22-2)15-16-12-6-3-9(18(19)20)7-13(12)17-15/h3-8H,1-2H3,(H,16,17)
InChIKey
WSBJEYFQKKPEBP-UHFFFAOYSA-N
Compound name
2-(2,4-dimethoxyphenyl)-6-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.0906 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09788 164.9
[M+Na]+ 322.07982 174.0
[M-H]- 298.08332 170.0
[M+NH4]+ 317.12442 178.7
[M+K]+ 338.05376 165.6
[M+H-H2O]+ 282.08786 160.7
[M+HCOO]- 344.08880 188.0
[M+CH3COO]- 358.10445 195.3
[M+Na-2H]- 320.06527 172.5
[M]+ 299.09005 167.2
[M]- 299.09115 167.2
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

No patent data available for this compound.