PubChemLite - Ethyl (2e)-2-(2,4-dimethoxybenzylidene)-7-methyl-3-oxo-5-[(e)-2-phenylethenyl]-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (C27H26N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H26N2O5S/c1-5-34-26(31)24-17(2)28-27-29(21(24)14-11-18-9-7-6-8-10-18)25(30)23(35-27)15-19-12-13-20(32-3)16-22(19)33-4/h6-16,21H,5H2,1-4H3/b14-11+,23-15+

InChIKey

FQNXUJXMQYVESJ-MXHDTTNDSA-N

Compound name

ethyl (2E)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-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]+	491.16353	220.7
[M+Na]+	513.14547	230.2
[M-H]-	489.14897	229.7
[M+NH4]+	508.19007	228.9
[M+K]+	529.11941	223.4
[M+H-H2O]+	473.15351	210.7
[M+HCOO]-	535.15445	235.4
[M+CH3COO]-	549.17010	237.7
[M+Na-2H]-	511.13092	216.7
[M]+	490.15570	230.4
[M]-	490.15680	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.16353

220.7

[M+Na]+

513.14547

230.2

[M-H]-

489.14897

229.7

[M+NH4]+

508.19007

228.9

[M+K]+

529.11941

223.4

[M+H-H2O]+

473.15351

210.7

[M+HCOO]-

535.15445

235.4

[M+CH3COO]-

549.17010

237.7

[M+Na-2H]-

511.13092

216.7

[M]+

490.15570

230.4

[M]-

490.15680

230.4

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

Ethyl (2e)-2-(2,4-dimethoxybenzylidene)-7-methyl-3-oxo-5-[(e)-2-phenylethenyl]-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