Methyl (2e)-5-(3,4-dimethoxyphenyl)-2-(2-methoxybenzylidene)-7-methyl-3-oxo-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (C25H24N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=CC=C3OC)/SC2=N1)C4=CC(=C(C=C4)OC)OC)C(=O)OC

InChI

InChI=1S/C25H24N2O6S/c1-14-21(24(29)33-5)22(16-10-11-18(31-3)19(12-16)32-4)27-23(28)20(34-25(27)26-14)13-15-8-6-7-9-17(15)30-2/h6-13,22H,1-5H3/b20-13+

InChIKey

MZHFWKVNAXJFHJ-DEDYPNTBSA-N

Compound name

methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-7-methyl-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]+	481.142776	215.2
[M+Na]+	503.124718	225.7
[M-H]-	479.128224	224.9
[M+NH4]+	498.169323	224.0
[M+K]+	519.098658	220.7
[M+H-H2O]+	463.132760	205.6
[M+HCOO]-	525.133701	230.4
[M+CH3COO]-	539.149351	236.8
[M+Na-2H]-	501.110166	211.9
[M]+	480.13495142	226.9
[M]-	480.13604858	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.142776

215.2

[M+Na]+

503.124718

225.7

[M-H]-

479.128224

224.9

[M+NH4]+

498.169323

224.0

[M+K]+

519.098658

220.7

[M+H-H2O]+

463.132760

205.6

[M+HCOO]-

525.133701

230.4

[M+CH3COO]-

539.149351

236.8

[M+Na-2H]-

501.110166

211.9

[M]+

480.13495142

226.9

[M]-

480.13604858

226.9

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

Methyl (2e)-5-(3,4-dimethoxyphenyl)-2-(2-methoxybenzylidene)-7-methyl-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

Patent stripe