Ethyl (2e)-2-(3,4-dichlorobenzylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (C24H20Cl2N2O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)C)C(=O)C(=CC4=CC(=C(C=C4)Cl)Cl)S2)C

InChI

InChI=1S/C24H20Cl2N2O3S/c1-4-31-23(30)20-14(3)27-24-28(21(20)16-8-5-13(2)6-9-16)22(29)19(32-24)12-15-7-10-17(25)18(26)11-15/h5-12,21H,4H2,1-3H3

InChIKey

VFLGDFBZSNCDKQ-UHFFFAOYSA-N

Compound name

ethyl 2-[(3,4-dichlorophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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]+	487.064436	213.5
[M+Na]+	509.046378	226.4
[M-H]-	485.049884	222.6
[M+NH4]+	504.090983	224.1
[M+K]+	525.020318	217.7
[M+H-H2O]+	469.054420	205.5
[M+HCOO]-	531.055361	219.1
[M+CH3COO]-	545.071011	223.0
[M+Na-2H]-	507.031826	208.8
[M]+	486.05661142	224.3
[M]-	486.05770858	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.064436

213.5

[M+Na]+

509.046378

226.4

[M-H]-

485.049884

222.6

[M+NH4]+

504.090983

224.1

[M+K]+

525.020318

217.7

[M+H-H2O]+

469.054420

205.5

[M+HCOO]-

531.055361

219.1

[M+CH3COO]-

545.071011

223.0

[M+Na-2H]-

507.031826

208.8

[M]+

486.05661142

224.3

[M]-

486.05770858

224.3

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

Ethyl (2e)-2-(3,4-dichlorobenzylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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