PubChemLite - Ethyl (2e)-7-methyl-2-(4-methylbenzylidene)-5-(4-methylphenyl)-3-oxo-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (C25H24N2O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)C)C(=O)/C(=C\C4=CC=C(C=C4)C)/S2)C

InChI

InChI=1S/C25H24N2O3S/c1-5-30-24(29)21-17(4)26-25-27(22(21)19-12-8-16(3)9-13-19)23(28)20(31-25)14-18-10-6-15(2)7-11-18/h6-14,22H,5H2,1-4H3/b20-14+

InChIKey

UNUIPZQYUXCGRB-XSFVSMFZSA-N

Compound name

ethyl (2E)-7-methyl-5-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-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]+	433.15804	206.5
[M+Na]+	455.13998	217.5
[M-H]-	431.14348	215.9
[M+NH4]+	450.18458	217.6
[M+K]+	471.11392	210.0
[M+H-H2O]+	415.14802	197.2
[M+HCOO]-	477.14896	221.4
[M+CH3COO]-	491.16461	216.5
[M+Na-2H]-	453.12543	202.9
[M]+	432.15021	213.8
[M]-	432.15131	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.15804

206.5

[M+Na]+

455.13998

217.5

[M-H]-

431.14348

215.9

[M+NH4]+

450.18458

217.6

[M+K]+

471.11392

210.0

[M+H-H2O]+

415.14802

197.2

[M+HCOO]-

477.14896

221.4

[M+CH3COO]-

491.16461

216.5

[M+Na-2H]-

453.12543

202.9

[M]+

432.15021

213.8

[M]-

432.15131

213.8

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

Ethyl (2e)-7-methyl-2-(4-methylbenzylidene)-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

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