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]+ 325.12953 177.1
[M+Na]+ 347.11147 183.5
[M-H]- 323.11497 183.9
[M+NH4]+ 342.15607 187.9
[M+K]+ 363.08541 180.4
[M+H-H2O]+ 307.11951 171.8
[M+HCOO]- 369.12045 197.7
[M+CH3COO]- 383.13610 207.9
[M+Na-2H]- 345.09692 183.6
[M]+ 324.12170 173.2
[M]- 324.12280 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.