PubChemLite - 1,2,3-oxadiazolium, 4-[2-(4-chlorophenyl)-2,3-dihydro-1h-1,5-benzodiazepin-4-yl]-3-(3,4-dimethylphenyl)-5-hydroxy-, inner salt (C25H21ClN4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H21ClN4O2/c1-15-7-12-19(13-16(15)2)30-24(25(31)32-29-30)23-14-22(17-8-10-18(26)11-9-17)27-20-5-3-4-6-21(20)28-23/h3-13,22,29H,14H2,1-2H3/b24-23+

InChIKey

BUGLAKZAKDVJFV-WCWDXBQESA-N

Compound name

(4E)-4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzodiazepin-4-ylidene]-3-(3,4-dimethylphenyl)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]+	445.14258	213.2
[M+Na]+	467.12452	223.9
[M-H]-	443.12802	222.3
[M+NH4]+	462.16912	218.3
[M+K]+	483.09846	219.3
[M+H-H2O]+	427.13256	199.8
[M+HCOO]-	489.13350	222.0
[M+CH3COO]-	503.14915	220.7
[M+Na-2H]-	465.10997	211.0
[M]+	444.13475	211.4
[M]-	444.13585	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.14258

213.2

[M+Na]+

467.12452

223.9

[M-H]-

443.12802

222.3

[M+NH4]+

462.16912

218.3

[M+K]+

483.09846

219.3

[M+H-H2O]+

427.13256

199.8

[M+HCOO]-

489.13350

222.0

[M+CH3COO]-

503.14915

220.7

[M+Na-2H]-

465.10997

211.0

[M]+

444.13475

211.4

[M]-

444.13585

211.4

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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