PubChemLite - Nsc633250 (C31H14N4O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)C4=CC5=C(C=C4)C(=O)N(C5=O)C6=CC=CC(=C6)C#N)C#N

InChI

InChI=1S/C31H14N4O5/c32-15-17-3-1-5-21(11-17)34-28(37)23-9-7-19(13-25(23)30(34)39)27(36)20-8-10-24-26(14-20)31(40)35(29(24)38)22-6-2-4-18(12-22)16-33/h1-14H

InChIKey

ZBDYMRFBEARASG-UHFFFAOYSA-N

Compound name

3-[5-[2-(3-cyanophenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzonitrile

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]+	523.10372	228.8
[M+Na]+	545.08566	240.9
[M-H]-	521.08916	233.9
[M+NH4]+	540.13026	232.6
[M+K]+	561.05960	226.9
[M+H-H2O]+	505.09370	209.8
[M+HCOO]-	567.09464	235.3
[M+CH3COO]-	581.11029	231.1
[M+Na-2H]-	543.07111	220.9
[M]+	522.09589	221.1
[M]-	522.09699	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.10372

228.8

[M+Na]+

545.08566

240.9

[M-H]-

521.08916

233.9

[M+NH4]+

540.13026

232.6

[M+K]+

561.05960

226.9

[M+H-H2O]+

505.09370

209.8

[M+HCOO]-

567.09464

235.3

[M+CH3COO]-

581.11029

231.1

[M+Na-2H]-

543.07111

220.9

[M]+

522.09589

221.1

[M]-

522.09699

221.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc633250

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe