PubChemLite - Nsc697047 (C29H20N4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C=N/N2C(=O)C3=C(C(=C(C(=C3C2=O)N)C#N)C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C29H20N4O3/c1-36-21-14-12-18(13-15-21)17-32-33-28(34)25-24(20-10-6-3-7-11-20)23(19-8-4-2-5-9-19)22(16-30)27(31)26(25)29(33)35/h2-15,17H,31H2,1H3/b32-17+

InChIKey

QCPLFIMBHQCIBJ-VTNSRFBWSA-N

Compound name

4-amino-2-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dioxo-6,7-diphenylisoindole-5-carbonitrile

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]+	473.16081	226.1
[M+Na]+	495.14275	237.0
[M-H]-	471.14625	235.8
[M+NH4]+	490.18735	233.0
[M+K]+	511.11669	225.8
[M+H-H2O]+	455.15079	207.7
[M+HCOO]-	517.15173	244.2
[M+CH3COO]-	531.16738	232.6
[M+Na-2H]-	493.12820	223.2
[M]+	472.15298	221.6
[M]-	472.15408	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.16081

226.1

[M+Na]+

495.14275

237.0

[M-H]-

471.14625

235.8

[M+NH4]+

490.18735

233.0

[M+K]+

511.11669

225.8

[M+H-H2O]+

455.15079

207.7

[M+HCOO]-

517.15173

244.2

[M+CH3COO]-

531.16738

232.6

[M+Na-2H]-

493.12820

223.2

[M]+

472.15298

221.6

[M]-

472.15408

221.6

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

Nsc697047

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe