PubChemLite - 1,2,3-oxadiazolium, 3-(4-chlorophenyl)-4-[2-(3-chlorophenyl)-2,3-dihydro-1h-1,5-benzodiazepin-4-yl]-5-hydroxy-, inner salt (C23H16Cl2N4O2)

Structural Information

Molecular Formula

SMILES

C\1C(N=C2C=CC=CC2=N/C1=C/3\C(=O)ONN3C4=CC=C(C=C4)Cl)C5=CC(=CC=C5)Cl

InChI

InChI=1S/C23H16Cl2N4O2/c24-15-8-10-17(11-9-15)29-22(23(30)31-28-29)21-13-20(14-4-3-5-16(25)12-14)26-18-6-1-2-7-19(18)27-21/h1-12,20,28H,13H2/b22-21+

InChIKey

BWVIBWQXXPBZEI-QURGRASLSA-N

Compound name

(4E)-3-(4-chlorophenyl)-4-[2-(3-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]+	451.07231	208.0
[M+Na]+	473.05425	219.7
[M-H]-	449.05775	215.9
[M+NH4]+	468.09885	213.3
[M+K]+	489.02819	214.9
[M+H-H2O]+	433.06229	194.1
[M+HCOO]-	495.06323	212.8
[M+CH3COO]-	509.07888	215.5
[M+Na-2H]-	471.03970	207.1
[M]+	450.06448	206.5
[M]-	450.06558	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.07231

208.0

[M+Na]+

473.05425

219.7

[M-H]-

449.05775

215.9

[M+NH4]+

468.09885

213.3

[M+K]+

489.02819

214.9

[M+H-H2O]+

433.06229

194.1

[M+HCOO]-

495.06323

212.8

[M+CH3COO]-

509.07888

215.5

[M+Na-2H]-

471.03970

207.1

[M]+

450.06448

206.5

[M]-

450.06558

206.5

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, 3-(4-chlorophenyl)-4-[2-(3-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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