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: 2
Patents: 311.0906 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	312.097876	171.7
[M+Na]+	334.079818	178.1
[M-H]-	310.083324	177.0
[M+NH4]+	329.124423	183.9
[M+K]+	350.053758	174.5
[M+H-H2O]+	294.087860	166.9
[M+HCOO]-	356.088801	190.4
[M+CH3COO]-	370.104451	197.4
[M+Na-2H]-	332.065266	180.2
[M]+	311.09005142	167.2
[M]-	311.09114858	167.2

Literature stripe

literature stripe

Patent stripe

patents stripe