PubChemLite - 142287-38-5 (C26H27ClN6OS)

Structural Information

Molecular Formula

SMILES

CC1=NC=C2C(=N1)N(C(=NC2=O)SCCCN3CCN(CC3)C4=CC(=CC=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C26H27ClN6OS/c1-19-28-18-23-24(29-19)33(21-8-3-2-4-9-21)26(30-25(23)34)35-16-6-11-31-12-14-32(15-13-31)22-10-5-7-20(27)17-22/h2-5,7-10,17-18H,6,11-16H2,1H3

InChIKey

KOWSFINNXNJZGX-UHFFFAOYSA-N

Compound name

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-7-methyl-1-phenylpyrimido[4,5-d]pyrimidin-4-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]+	507.17284	221.7
[M+Na]+	529.15478	230.1
[M-H]-	505.15828	225.8
[M+NH4]+	524.19938	221.8
[M+K]+	545.12872	218.8
[M+H-H2O]+	489.16282	206.8
[M+HCOO]-	551.16376	222.4
[M+CH3COO]-	565.17941	226.2
[M+Na-2H]-	527.14023	221.1
[M]+	506.16501	223.3
[M]-	506.16611	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.17284

221.7

[M+Na]+

529.15478

230.1

[M-H]-

505.15828

225.8

[M+NH4]+

524.19938

221.8

[M+K]+

545.12872

218.8

[M+H-H2O]+

489.16282

206.8

[M+HCOO]-

551.16376

222.4

[M+CH3COO]-

565.17941

226.2

[M+Na-2H]-

527.14023

221.1

[M]+

506.16501

223.3

[M]-

506.16611

223.3

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

142287-38-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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