PubChemLite - 1,2,3-oxadiazolium, 3-(3-chloro-4-methylphenyl)-4-[2-(4-chlorophenyl)-2,3-dihydro-1h-1,5-benzodiazepin-4-yl]-5-hydroxy-, inner salt (C24H18Cl2N4O2)

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)Cl

InChI

InChI=1S/C24H18Cl2N4O2/c1-14-6-11-17(12-18(14)26)30-23(24(31)32-29-30)22-13-21(15-7-9-16(25)10-8-15)27-19-4-2-3-5-20(19)28-22/h2-12,21,29H,13H2,1H3/b23-22+

InChIKey

UNSHWZRMBDXNJJ-GHVJWSGMSA-N

Compound name

(4E)-3-(3-chloro-4-methylphenyl)-4-[2-(4-chlorophenyl)-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]+	465.08798	213.2
[M+Na]+	487.06992	225.2
[M-H]-	463.07342	221.3
[M+NH4]+	482.11452	218.2
[M+K]+	503.04386	220.4
[M+H-H2O]+	447.07796	199.3
[M+HCOO]-	509.07890	217.6
[M+CH3COO]-	523.09455	220.5
[M+Na-2H]-	485.05537	211.0
[M]+	464.08015	212.3
[M]-	464.08125	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.08798

213.2

[M+Na]+

487.06992

225.2

[M-H]-

463.07342

221.3

[M+NH4]+

482.11452

218.2

[M+K]+

503.04386

220.4

[M+H-H2O]+

447.07796

199.3

[M+HCOO]-

509.07890

217.6

[M+CH3COO]-

523.09455

220.5

[M+Na-2H]-

485.05537

211.0

[M]+

464.08015

212.3

[M]-

464.08125

212.3

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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