CID 3046728

62658-16-6

Structural Information

Molecular Formula
C17H16N4O3
SMILES
CNC1C(=O)N(C2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3)C
InChI
InChI=1S/C17H16N4O3/c1-18-16-17(22)20(2)14-9-8-12(21(23)24)10-13(14)15(19-16)11-6-4-3-5-7-11/h3-10,16,18H,1-2H3
InChIKey
IKPHEIUZSMLKDZ-UHFFFAOYSA-N
Compound name
1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.12225 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.129526 177.1
[M+Na]+ 347.111468 183.5
[M-H]- 323.114974 183.9
[M+NH4]+ 342.156073 187.9
[M+K]+ 363.085408 180.4
[M+H-H2O]+ 307.119510 171.8
[M+HCOO]- 369.120451 197.7
[M+CH3COO]- 383.136101 207.9
[M+Na-2H]- 345.096916 183.6
[M]+ 324.12170142 173.2
[M]- 324.12279858 173.2
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.