CID 43938

62159-90-4

Structural Information

Molecular Formula

C₁₇H₁₅N₃O₄

SMILES

CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(N=CC1=O)(C3=CC=CC=C3)OC

InChI

InChI=1S/C17H15N3O4/c1-19-15-9-8-13(20(22)23)10-14(15)17(24-2,18-11-16(19)21)12-6-4-3-5-7-12/h3-11H,1-2H3

InChIKey

NDPFUBYMLCCUPA-UHFFFAOYSA-N

Compound name

5-methoxy-1-methyl-7-nitro-5-phenyl-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 325.10626 Da
Monoisotopic Mass: 2.1
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]+	326.113536	175.8
[M+Na]+	348.095478	183.0
[M-H]-	324.098984	182.6
[M+NH4]+	343.140083	188.4
[M+K]+	364.069418	180.1
[M+H-H2O]+	308.103520	170.8
[M+HCOO]-	370.104461	195.6
[M+CH3COO]-	384.120111	203.7
[M+Na-2H]-	346.080926	183.6
[M]+	325.10571142	173.7
[M]-	325.10680858	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe