PubChemLite - Nsc710105 (C30H26ClN5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC(=NC(=N2)/N=C\3/C4=CC=CC=C4N(C3=O)CN5CCOCC5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C30H26ClN5O2/c1-20-6-8-21(9-7-20)25-18-26(22-10-12-23(31)13-11-22)33-30(32-25)34-28-24-4-2-3-5-27(24)36(29(28)37)19-35-14-16-38-17-15-35/h2-13,18H,14-17,19H2,1H3/b34-28-

InChIKey

JRVMYDFPVPXWJX-BFYITVNDSA-N

Compound name

(3Z)-3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1-(morpholin-4-ylmethyl)indol-2-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]+	524.18478	232.8
[M+Na]+	546.16672	239.7
[M-H]-	522.17022	244.5
[M+NH4]+	541.21132	234.2
[M+K]+	562.14066	231.0
[M+H-H2O]+	506.17476	216.4
[M+HCOO]-	568.17570	241.2
[M+CH3COO]-	582.19135	238.2
[M+Na-2H]-	544.15217	229.6
[M]+	523.17695	232.4
[M]-	523.17805	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.18478

232.8

[M+Na]+

546.16672

239.7

[M-H]-

522.17022

244.5

[M+NH4]+

541.21132

234.2

[M+K]+

562.14066

231.0

[M+H-H2O]+

506.17476

216.4

[M+HCOO]-

568.17570

241.2

[M+CH3COO]-

582.19135

238.2

[M+Na-2H]-

544.15217

229.6

[M]+

523.17695

232.4

[M]-

523.17805

232.4

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

Nsc710105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe