CID 5279161

Schembl642303

Structural Information

Molecular Formula
C23H18N4O4
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)CC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C23H18N4O4/c28-20(14-15-7-6-10-17(13-15)27(30)31)25-22-23(29)24-19-12-5-4-11-18(19)21(26-22)16-8-2-1-3-9-16/h1-13,22H,14H2,(H,24,29)(H,25,28)
InChIKey
UPTUGNGFLANCTE-UHFFFAOYSA-N
Compound name
2-(3-nitrophenyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

414.1328 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.14008 201.0
[M+Na]+ 437.12202 204.3
[M-H]- 413.12552 208.6
[M+NH4]+ 432.16662 206.4
[M+K]+ 453.09596 199.9
[M+H-H2O]+ 397.13006 194.2
[M+HCOO]- 459.13100 218.6
[M+CH3COO]- 473.14665 219.2
[M+Na-2H]- 435.10747 206.4
[M]+ 414.13225 194.4
[M]- 414.13335 194.4
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