CID 46886391

Chembl1089235

Structural Information

Molecular Formula
C13H8N4O4
SMILES
C1=CC=C2C(=C1)NC(=N2)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H8N4O4/c18-16(19)8-5-6-9(12(7-8)17(20)21)13-14-10-3-1-2-4-11(10)15-13/h1-7H,(H,14,15)
InChIKey
DKYXQOUMWSLJPK-UHFFFAOYSA-N
Compound name
2-(2,4-dinitrophenyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

284.05457 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.06185 159.1
[M+Na]+ 307.04379 165.9
[M-H]- 283.04729 163.9
[M+NH4]+ 302.08839 171.6
[M+K]+ 323.01773 153.3
[M+H-H2O]+ 267.05183 159.2
[M+HCOO]- 329.05277 182.5
[M+CH3COO]- 343.06842 186.6
[M+Na-2H]- 305.02924 170.0
[M]+ 284.05402 155.8
[M]- 284.05512 155.8
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.