CID 5279125

2-methoxy-4-nitro-n-(2-oxo-5-phenyl-2,3-dihydro-1h-benzo[e][1,4]diazepin-3-yl)-benzamide

Structural Information

Molecular Formula
C23H18N4O5
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C23H18N4O5/c1-32-19-13-15(27(30)31)11-12-17(19)22(28)26-21-23(29)24-18-10-6-5-9-16(18)20(25-21)14-7-3-2-4-8-14/h2-13,21H,1H3,(H,24,29)(H,26,28)
InChIKey
OHRYEADYUNDADW-UHFFFAOYSA-N
Compound name
2-methoxy-4-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

3
References

26
Patents

430.12772 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.13500 204.5
[M+Na]+ 453.11694 208.2
[M-H]- 429.12044 212.4
[M+NH4]+ 448.16154 209.4
[M+K]+ 469.09088 204.9
[M+H-H2O]+ 413.12498 197.5
[M+HCOO]- 475.12592 222.1
[M+CH3COO]- 489.14157 222.4
[M+Na-2H]- 451.10239 209.4
[M]+ 430.12717 199.4
[M]- 430.12827 199.4
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