1,2,3-oxadiazolium, 4-[2,3-dihydro-2-(3-nitrophenyl)-1h-1,5-benzodiazepin-4-yl]-5-hydroxy-3-(4-methylphenyl)-, inner salt (C24H19N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2/C(=C/3\CC(N=C4C=CC=CC4=N3)C5=CC(=CC=C5)[N+](=O)[O-])/C(=O)ON2

InChI

InChI=1S/C24H19N5O4/c1-15-9-11-17(12-10-15)28-23(24(30)33-27-28)22-14-21(16-5-4-6-18(13-16)29(31)32)25-19-7-2-3-8-20(19)26-22/h2-13,21,27H,14H2,1H3/b23-22+

InChIKey

DXVLMUREGURAMY-GHVJWSGMSA-N

Compound name

(4E)-3-(4-methylphenyl)-4-[2-(3-nitrophenyl)-2,3-dihydro-1,5-benzodiazepin-4-ylidene]oxadiazolidin-5-one

Related CIDs

2D Structure

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]+	442.150976	211.7
[M+Na]+	464.132918	217.6
[M-H]-	440.136424	221.4
[M+NH4]+	459.177523	214.3
[M+K]+	480.106858	211.5
[M+H-H2O]+	424.140960	202.5
[M+HCOO]-	486.141901	225.7
[M+CH3COO]-	500.157551	221.3
[M+Na-2H]-	462.118366	214.1
[M]+	441.14315142	205.4
[M]-	441.14424858	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.150976

211.7

[M+Na]+

464.132918

217.6

[M-H]-

440.136424

221.4

[M+NH4]+

459.177523

214.3

[M+K]+

480.106858

211.5

[M+H-H2O]+

424.140960

202.5

[M+HCOO]-

486.141901

225.7

[M+CH3COO]-

500.157551

221.3

[M+Na-2H]-

462.118366

214.1

[M]+

441.14315142

205.4

[M]-

441.14424858

205.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,2,3-oxadiazolium, 4-[2,3-dihydro-2-(3-nitrophenyl)-1h-1,5-benzodiazepin-4-yl]-5-hydroxy-3-(4-methylphenyl)-, inner salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe