PubChemLite - Chembl316773 (C26H23ClN2O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N=C(NC1=O)SCC(=O)C2=CC=C(C=C2)Cl)CC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C26H23ClN2O2S/c1-16(2)24-22(14-19-8-5-7-17-6-3-4-9-21(17)19)28-26(29-25(24)31)32-15-23(30)18-10-12-20(27)13-11-18/h3-13,16H,14-15H2,1-2H3,(H,28,29,31)

InChIKey

CLADJSDWAATEGE-UHFFFAOYSA-N

Compound name

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-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]+	463.12416	208.0
[M+Na]+	485.10610	216.3
[M-H]-	461.10960	214.3
[M+NH4]+	480.15070	215.2
[M+K]+	501.08004	206.9
[M+H-H2O]+	445.11414	198.0
[M+HCOO]-	507.11508	214.3
[M+CH3COO]-	521.13073	215.5
[M+Na-2H]-	483.09155	207.0
[M]+	462.11633	213.1
[M]-	462.11743	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.12416

208.0

[M+Na]+

485.10610

216.3

[M-H]-

461.10960

214.3

[M+NH4]+

480.15070

215.2

[M+K]+

501.08004

206.9

[M+H-H2O]+

445.11414

198.0

[M+HCOO]-

507.11508

214.3

[M+CH3COO]-

521.13073

215.5

[M+Na-2H]-

483.09155

207.0

[M]+

462.11633

213.1

[M]-

462.11743

213.1

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

Chembl316773

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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