PubChemLite - 142287-34-1 (C26H27ClN6OS)

Structural Information

Molecular Formula

SMILES

CC1=NC=C2C(=N1)N(C(=S)N(C2=O)CCCN3CCN(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(35)32(25(23)34)12-6-11-30-13-15-31(16-14-30)22-10-5-7-20(27)17-22/h2-5,7-10,17-18H,6,11-16H2,1H3

InChIKey

OBBCRROUKFAFCR-UHFFFAOYSA-N

Compound name

3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-1-phenyl-2-sulfanylidenepyrimido[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	223.8
[M+Na]+	529.15478	233.3
[M-H]-	505.15828	228.3
[M+NH4]+	524.19938	224.1
[M+K]+	545.12872	221.4
[M+H-H2O]+	489.16282	209.1
[M+HCOO]-	551.16376	224.6
[M+CH3COO]-	565.17941	228.5
[M+Na-2H]-	527.14023	222.2
[M]+	506.16501	225.2
[M]-	506.16611	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.17284

223.8

[M+Na]+

529.15478

233.3

[M-H]-

505.15828

228.3

[M+NH4]+

524.19938

224.1

[M+K]+

545.12872

221.4

[M+H-H2O]+

489.16282

209.1

[M+HCOO]-

551.16376

224.6

[M+CH3COO]-

565.17941

228.5

[M+Na-2H]-

527.14023

222.2

[M]+

506.16501

225.2

[M]-

506.16611

225.2

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

142287-34-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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