CID 3123222

22177-14-6

Structural Information

Molecular Formula
C13H8N4O5
SMILES
C1=CC=C2C(=C1)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])C(=O)N2
InChI
InChI=1S/C13H8N4O5/c18-13-8-5-7(16(19)20)6-11(17(21)22)12(8)14-9-3-1-2-4-10(9)15-13/h1-6,14H,(H,15,18)
InChIKey
HQANKFBCTNTADV-UHFFFAOYSA-N
Compound name
8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.04947 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05675 165.3
[M+Na]+ 323.03869 170.4
[M-H]- 299.04219 167.6
[M+NH4]+ 318.08329 175.5
[M+K]+ 339.01263 163.2
[M+H-H2O]+ 283.04673 165.8
[M+HCOO]- 345.04767 182.2
[M+CH3COO]- 359.06332 190.0
[M+Na-2H]- 321.02414 175.6
[M]+ 300.04892 157.0
[M]- 300.05002 157.0
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.