CID 3474494

5,6-dinitro-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C7H4N4O4
SMILES
C1=C2C(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])N=CN2
InChI
InChI=1S/C7H4N4O4/c12-10(13)6-1-4-5(9-3-8-4)2-7(6)11(14)15/h1-3H,(H,8,9)
InChIKey
GJKUZDYIYKJZOB-UHFFFAOYSA-N
Compound name
5,6-dinitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

208.02325 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.03053 137.5
[M+Na]+ 231.01247 145.6
[M-H]- 207.01597 139.4
[M+NH4]+ 226.05707 153.5
[M+K]+ 246.98641 134.9
[M+H-H2O]+ 191.02051 139.5
[M+HCOO]- 253.02145 161.9
[M+CH3COO]- 267.03710 171.6
[M+Na-2H]- 228.99792 149.8
[M]+ 208.02270 134.4
[M]- 208.02380 134.4
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