CID 3046343

61983-98-0

Structural Information

Molecular Formula
C16H13N3O4
SMILES
COC1(C2=C(C=CC(=C2)[N+](=O)[O-])NC(=O)C=N1)C3=CC=CC=C3
InChI
InChI=1S/C16H13N3O4/c1-23-16(11-5-3-2-4-6-11)13-9-12(19(21)22)7-8-14(13)18-15(20)10-17-16/h2-10H,1H3,(H,18,20)
InChIKey
QDBFYSCQBAAYIY-UHFFFAOYSA-N
Compound name
5-methoxy-7-nitro-5-phenyl-1H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

311.0906 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09788 170.6
[M+Na]+ 334.07982 183.3
[M+NH4]+ 329.12442 177.8
[M+K]+ 350.05376 178.8
[M-H]- 310.08332 174.1
[M+Na-2H]- 332.06527 178.5
[M]+ 311.09005 173.5
[M]- 311.09115 173.5
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