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

literature stripe

Patent stripe

patents stripe