PubChemLite - 1,2,3-oxadiazolium, 4-[2-(2-chlorophenyl)-2,3-dihydro-1h-1,5-benzodiazepin-4-yl]-5-hydroxy-3-(4-methylphenyl)-, inner salt (C24H19ClN4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2/C(=C/3\CC(N=C4C=CC=CC4=N3)C5=CC=CC=C5Cl)/C(=O)ON2

InChI

InChI=1S/C24H19ClN4O2/c1-15-10-12-16(13-11-15)29-23(24(30)31-28-29)22-14-21(17-6-2-3-7-18(17)25)26-19-8-4-5-9-20(19)27-22/h2-13,21,28H,14H2,1H3/b23-22+

InChIKey

KHXUZKQYERFPPI-GHVJWSGMSA-N

Compound name

(4E)-4-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzodiazepin-4-ylidene]-3-(4-methylphenyl)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]+	431.12694	208.0
[M+Na]+	453.10888	218.4
[M-H]-	429.11238	216.9
[M+NH4]+	448.15348	213.4
[M+K]+	469.08282	213.8
[M+H-H2O]+	413.11692	194.7
[M+HCOO]-	475.11786	217.1
[M+CH3COO]-	489.13351	215.7
[M+Na-2H]-	451.09433	207.1
[M]+	430.11911	205.5
[M]-	430.12021	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.12694

208.0

[M+Na]+

453.10888

218.4

[M-H]-

429.11238

216.9

[M+NH4]+

448.15348

213.4

[M+K]+

469.08282

213.8

[M+H-H2O]+

413.11692

194.7

[M+HCOO]-

475.11786

217.1

[M+CH3COO]-

489.13351

215.7

[M+Na-2H]-

451.09433

207.1

[M]+

430.11911

205.5

[M]-

430.12021

205.5

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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