PubChemLite - Chembl235274 (C22H20Cl2N2O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(NC1=O)SC/C=C/C2=CC=C(C=C2)OC)CC3=C(C=CC=C3Cl)Cl

InChI

InChI=1S/C22H20Cl2N2O2S/c1-14-20(13-17-18(23)6-3-7-19(17)24)25-22(26-21(14)27)29-12-4-5-15-8-10-16(28-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,25,26,27)/b5-4+

InChIKey

LJZBXVNPSXFFNS-SNAWJCMRSA-N

Compound name

4-[(2,6-dichlorophenyl)methyl]-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]+	447.06954	200.2
[M+Na]+	469.05148	210.9
[M-H]-	445.05498	205.8
[M+NH4]+	464.09608	208.6
[M+K]+	485.02542	200.7
[M+H-H2O]+	429.05952	191.3
[M+HCOO]-	491.06046	205.2
[M+CH3COO]-	505.07611	208.8
[M+Na-2H]-	467.03693	198.2
[M]+	446.06171	207.6
[M]-	446.06281	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.06954

200.2

[M+Na]+

469.05148

210.9

[M-H]-

445.05498

205.8

[M+NH4]+

464.09608

208.6

[M+K]+

485.02542

200.7

[M+H-H2O]+

429.05952

191.3

[M+HCOO]-

491.06046

205.2

[M+CH3COO]-

505.07611

208.8

[M+Na-2H]-

467.03693

198.2

[M]+

446.06171

207.6

[M]-

446.06281

207.6

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

Chembl235274

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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