CID 5279142

Schembl643147

Structural Information

Molecular Formula
C22H18N4O3
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NCC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H18N4O3/c27-22-21(23-14-15-7-6-10-17(13-15)26(28)29)25-20(16-8-2-1-3-9-16)18-11-4-5-12-19(18)24-22/h1-13,21,23H,14H2,(H,24,27)
InChIKey
MBXXCKVSQDZTRZ-UHFFFAOYSA-N
Compound name
3-[(3-nitrophenyl)methylamino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

386.13788 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14516 195.2
[M+Na]+ 409.12710 199.2
[M-H]- 385.13060 202.8
[M+NH4]+ 404.17170 201.9
[M+K]+ 425.10104 193.9
[M+H-H2O]+ 369.13514 188.5
[M+HCOO]- 431.13608 213.7
[M+CH3COO]- 445.15173 215.0
[M+Na-2H]- 407.11255 201.7
[M]+ 386.13733 188.3
[M]- 386.13843 188.3
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