CID 5279157

Schembl644287

Structural Information

Molecular Formula
C22H15ClN4O4
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)NC(=O)C4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C22H15ClN4O4/c23-14-10-11-17-16(12-14)19(13-6-2-1-3-7-13)25-20(22(29)24-17)26-21(28)15-8-4-5-9-18(15)27(30)31/h1-12,20H,(H,24,29)(H,26,28)
InChIKey
RITQPCOPAUVPOK-UHFFFAOYSA-N
Compound name
N-(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

434.0782 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.08548 203.7
[M+Na]+ 457.06742 209.4
[M-H]- 433.07092 211.2
[M+NH4]+ 452.11202 209.6
[M+K]+ 473.04136 204.5
[M+H-H2O]+ 417.07546 197.2
[M+HCOO]- 479.07640 217.4
[M+CH3COO]- 493.09205 220.9
[M+Na-2H]- 455.05287 208.4
[M]+ 434.07765 199.6
[M]- 434.07875 199.6
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

patents stripe