PubChemLite - Chembl391114 (C23H22Cl2N2O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(NC1=O)SC/C=C/C2=CC=C(C=C2)OC)C(C)C3=C(C=CC=C3Cl)Cl

InChI

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

InChIKey

KRAJUEMIMAQAIZ-AATRIKPKSA-N

Compound name

4-[1-(2,6-dichlorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-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	203.1
[M+Na]+	483.06712	213.0
[M-H]-	459.07062	208.7
[M+NH4]+	478.11172	210.8
[M+K]+	499.04106	203.1
[M+H-H2O]+	443.07516	194.3
[M+HCOO]-	505.07610	206.8
[M+CH3COO]-	519.09175	228.2
[M+Na-2H]-	481.05257	199.8
[M]+	460.07735	210.4
[M]-	460.07845	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.08518

203.1

[M+Na]+

483.06712

213.0

[M-H]-

459.07062

208.7

[M+NH4]+

478.11172

210.8

[M+K]+

499.04106

203.1

[M+H-H2O]+

443.07516

194.3

[M+HCOO]-

505.07610

206.8

[M+CH3COO]-

519.09175

228.2

[M+Na-2H]-

481.05257

199.8

[M]+

460.07735

210.4

[M]-

460.07845

210.4

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

Chembl391114

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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