PubChemLite - Chembl237165 (C23H22Cl2N2O2S)

Structural Information

Molecular Formula

SMILES

CCC1=C(N=C(NC1=O)SC/C=C/C2=CC=C(C=C2)OC)CC3=C(C=CC=C3Cl)Cl

InChI

InChI=1S/C23H22Cl2N2O2S/c1-3-17-21(14-18-19(24)7-4-8-20(18)25)26-23(27-22(17)28)30-13-5-6-15-9-11-16(29-2)12-10-15/h4-12H,3,13-14H2,1-2H3,(H,26,27,28)/b6-5+

InChIKey

MGCGKXUTAXBOGI-AATRIKPKSA-N

Compound name

4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-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]+	461.08518	204.4
[M+Na]+	483.06712	214.6
[M-H]-	459.07062	209.8
[M+NH4]+	478.11172	212.2
[M+K]+	499.04106	204.1
[M+H-H2O]+	443.07516	195.3
[M+HCOO]-	505.07610	209.0
[M+CH3COO]-	519.09175	212.5
[M+Na-2H]-	481.05257	201.9
[M]+	460.07735	212.1
[M]-	460.07845	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.08518

204.4

[M+Na]+

483.06712

214.6

[M-H]-

459.07062

209.8

[M+NH4]+

478.11172

212.2

[M+K]+

499.04106

204.1

[M+H-H2O]+

443.07516

195.3

[M+HCOO]-

505.07610

209.0

[M+CH3COO]-

519.09175

212.5

[M+Na-2H]-

481.05257

201.9

[M]+

460.07735

212.1

[M]-

460.07845

212.1

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

Chembl237165

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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