CID 5279117

Chembl382878

Structural Information

Molecular Formula
C22H16N4O4
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H16N4O4/c27-21(15-9-6-10-16(13-15)26(29)30)25-20-22(28)23-18-12-5-4-11-17(18)19(24-20)14-7-2-1-3-8-14/h1-13,20H,(H,23,28)(H,25,27)
InChIKey
SMVIJKKEWFATTJ-UHFFFAOYSA-N
Compound name
3-nitro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

400.11716 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12444 196.7
[M+Na]+ 423.10638 200.4
[M-H]- 399.10988 204.4
[M+NH4]+ 418.15098 202.7
[M+K]+ 439.08032 196.2
[M+H-H2O]+ 383.11442 190.1
[M+HCOO]- 445.11536 214.6
[M+CH3COO]- 459.13101 216.4
[M+Na-2H]- 421.09183 202.5
[M]+ 400.11661 189.8
[M]- 400.11771 189.8
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