CID 3065708

1,3-dihydro-7-chloro-3-((4-nitrobenzoyl)oxy)-5-phenyl-2h-1,4-benzodiazepin-2-one

Structural Information

Molecular Formula
C22H14ClN3O5
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H14ClN3O5/c23-15-8-11-18-17(12-15)19(13-4-2-1-3-5-13)25-21(20(27)24-18)31-22(28)14-6-9-16(10-7-14)26(29)30/h1-12,21H,(H,24,27)
InChIKey
OYUZLJGUOSYQDT-UHFFFAOYSA-N
Compound name
(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.0622 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.06948 202.4
[M+Na]+ 458.05142 208.7
[M-H]- 434.05492 210.0
[M+NH4]+ 453.09602 208.5
[M+K]+ 474.02536 204.3
[M+H-H2O]+ 418.05946 196.2
[M+HCOO]- 480.06040 215.3
[M+CH3COO]- 494.07605 218.2
[M+Na-2H]- 456.03687 206.6
[M]+ 435.06165 200.0
[M]- 435.06275 200.0
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.