PubChemLite - 1,2,3-oxadiazolium, 4-[2-(3-chlorophenyl)-2,3-dihydro-1h-1,5-benzodiazepin-4-yl]-5-hydroxy-3-(4-methoxyphenyl)-, inner salt (C24H19ClN4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2/C(=C/3\CC(N=C4C=CC=CC4=N3)C5=CC(=CC=C5)Cl)/C(=O)ON2

InChI

InChI=1S/C24H19ClN4O3/c1-31-18-11-9-17(10-12-18)29-23(24(30)32-28-29)22-14-21(15-5-4-6-16(25)13-15)26-19-7-2-3-8-20(19)27-22/h2-13,21,28H,14H2,1H3/b23-22+

InChIKey

ZSTAMJJXQMLYDN-GHVJWSGMSA-N

Compound name

(4E)-4-[2-(3-chlorophenyl)-2,3-dihydro-1,5-benzodiazepin-4-ylidene]-3-(4-methoxyphenyl)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]+	447.12184	210.2
[M+Na]+	469.10378	220.2
[M-H]-	445.10728	219.2
[M+NH4]+	464.14838	214.8
[M+K]+	485.07772	216.5
[M+H-H2O]+	429.11182	196.7
[M+HCOO]-	491.11276	219.4
[M+CH3COO]-	505.12841	217.7
[M+Na-2H]-	467.08923	209.5
[M]+	446.11401	208.9
[M]-	446.11511	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.12184

210.2

[M+Na]+

469.10378

220.2

[M-H]-

445.10728

219.2

[M+NH4]+

464.14838

214.8

[M+K]+

485.07772

216.5

[M+H-H2O]+

429.11182

196.7

[M+HCOO]-

491.11276

219.4

[M+CH3COO]-

505.12841

217.7

[M+Na-2H]-

467.08923

209.5

[M]+

446.11401

208.9

[M]-

446.11511

208.9

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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