CID 259378

3-nitro-3h-1,5-benzodiazepine

Structural Information

Molecular Formula
C9H7N3O2
SMILES
C1=CC=C2C(=C1)N=CC(C=N2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O2/c13-12(14)7-5-10-8-3-1-2-4-9(8)11-6-7/h1-7H
InChIKey
SGIGOTZNQITOJU-UHFFFAOYSA-N
Compound name
3-nitro-3H-1,5-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

189.05383 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.061106 135.5
[M+Na]+ 212.043048 142.7
[M-H]- 188.046554 139.2
[M+NH4]+ 207.087653 151.7
[M+K]+ 228.016988 140.9
[M+H-H2O]+ 172.051090 132.5
[M+HCOO]- 234.052031 157.9
[M+CH3COO]- 248.067681 178.8
[M+Na-2H]- 210.028496 146.9
[M]+ 189.05328142 131.5
[M]- 189.05437858 131.5
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.