Ksrxhiigjkqxbq-uhfffaoysa-n (C28H19N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)NC(=O)C(=C2C3=CC=CC=C3C(=N2)C4=C(N(C(=O)NC4=O)C5=CC=CC=C5)O)C#N

InChI

InChI=1S/C28H19N5O4/c1-16-8-7-9-17(14-16)30-25(34)21(15-29)23-19-12-5-6-13-20(19)24(31-23)22-26(35)32-28(37)33(27(22)36)18-10-3-2-4-11-18/h2-14,36H,1H3,(H,30,34)(H,32,35,37)

InChIKey

KJOJVYYOBSNCMY-UHFFFAOYSA-N

Compound name

2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)isoindol-1-ylidene]-N-(3-methylphenyl)acetamide

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]+	490.150976	226.7
[M+Na]+	512.132918	236.1
[M-H]-	488.136424	231.1
[M+NH4]+	507.177523	228.5
[M+K]+	528.106858	224.9
[M+H-H2O]+	472.140960	208.0
[M+HCOO]-	534.141901	237.9
[M+CH3COO]-	548.157551	230.7
[M+Na-2H]-	510.118366	223.4
[M]+	489.14315142	219.7
[M]-	489.14424858	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.150976

226.7

[M+Na]+

512.132918

236.1

[M-H]-

488.136424

231.1

[M+NH4]+

507.177523

228.5

[M+K]+

528.106858

224.9

[M+H-H2O]+

472.140960

208.0

[M+HCOO]-

534.141901

237.9

[M+CH3COO]-

548.157551

230.7

[M+Na-2H]-

510.118366

223.4

[M]+

489.14315142

219.7

[M]-

489.14424858

219.7

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

Ksrxhiigjkqxbq-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe