CID 33670

D 58si

Structural Information

Molecular Formula
C17H14N4O4
SMILES
CNC(=O)N1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C17H14N4O4/c1-18-17(23)20-14-8-7-12(21(24)25)9-13(14)16(19-10-15(20)22)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,23)
InChIKey
PDLWQTVMGHECQL-UHFFFAOYSA-N
Compound name
N-methyl-7-nitro-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

338.1015 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10878 178.2
[M+Na]+ 361.09072 183.7
[M-H]- 337.09422 184.8
[M+NH4]+ 356.13532 188.1
[M+K]+ 377.06466 181.3
[M+H-H2O]+ 321.09876 172.9
[M+HCOO]- 383.09970 198.3
[M+CH3COO]- 397.11535 207.4
[M+Na-2H]- 359.07617 184.7
[M]+ 338.10095 173.8
[M]- 338.10205 173.8
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