PubChemLite - Ethyl (2e)-2-[4-(methoxycarbonyl)benzylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (C26H24N2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H24N2O6S/c1-5-34-25(31)21-15(2)27-26-28(22(21)17-10-12-19(32-3)13-11-17)23(29)20(35-26)14-16-6-8-18(9-7-16)24(30)33-4/h6-14,22H,5H2,1-4H3/b20-14+

InChIKey

NEKSUVYEMXGHQO-XSFVSMFZSA-N

Compound name

ethyl (2E)-2-[(4-methoxycarbonylphenyl)methylidene]-5-(4-methoxyphenyl)-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]+	493.14278	217.4
[M+Na]+	515.12472	231.6
[M+NH4]+	510.16932	221.9
[M+K]+	531.09866	224.8
[M-H]-	491.12822	220.9
[M+Na-2H]-	513.11017	222.9
[M]+	492.13495	220.8
[M]-	492.13605	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.14278

217.4

[M+Na]+

515.12472

231.6

[M+NH4]+

510.16932

221.9

[M+K]+

531.09866

224.8

[M-H]-

491.12822

220.9

[M+Na-2H]-

513.11017

222.9

[M]+

492.13495

220.8

[M]-

492.13605

220.8

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

Ethyl (2e)-2-[4-(methoxycarbonyl)benzylidene]-5-(4-methoxyphenyl)-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