PubChemLite - 1,2,3-oxadiazolium, 3-(4-chlorophenyl)-4-[2,3-dihydro-2-(4-nitrophenyl)-1h-1,5-benzodiazepin-4-yl]-5-hydroxy-, inner salt (C23H16ClN5O4)

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=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C23H16ClN5O4/c24-15-7-11-16(12-8-15)28-22(23(30)33-27-28)21-13-20(14-5-9-17(10-6-14)29(31)32)25-18-3-1-2-4-19(18)26-21/h1-12,20,27H,13H2/b22-21+

InChIKey

FWIZUXYCWWVEDG-QURGRASLSA-N

Compound name

(4E)-3-(4-chlorophenyl)-4-[2-(4-nitrophenyl)-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]+	462.09636	213.9
[M+Na]+	484.07830	221.1
[M-H]-	460.08180	222.9
[M+NH4]+	479.12290	216.6
[M+K]+	500.05224	214.6
[M+H-H2O]+	444.08634	204.1
[M+HCOO]-	506.08728	223.8
[M+CH3COO]-	520.10293	221.8
[M+Na-2H]-	482.06375	216.2
[M]+	461.08853	209.4
[M]-	461.08963	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.09636

213.9

[M+Na]+

484.07830

221.1

[M-H]-

460.08180

222.9

[M+NH4]+

479.12290

216.6

[M+K]+

500.05224

214.6

[M+H-H2O]+

444.08634

204.1

[M+HCOO]-

506.08728

223.8

[M+CH3COO]-

520.10293

221.8

[M+Na-2H]-

482.06375

216.2

[M]+

461.08853

209.4

[M]-

461.08963

209.4

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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