305866-71-1 (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]+	493.142776	218.3
[M+Na]+	515.124718	227.4
[M-H]-	491.128224	227.5
[M+NH4]+	510.169323	226.1
[M+K]+	531.098658	222.3
[M+H-H2O]+	475.132760	208.6
[M+HCOO]-	537.133701	232.4
[M+CH3COO]-	551.149351	237.9
[M+Na-2H]-	513.110166	214.3
[M]+	492.13495142	228.5
[M]-	492.13604858	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.142776

218.3

[M+Na]+

515.124718

227.4

[M-H]-

491.128224

227.5

[M+NH4]+

510.169323

226.1

[M+K]+

531.098658

222.3

[M+H-H2O]+

475.132760

208.6

[M+HCOO]-

537.133701

232.4

[M+CH3COO]-

551.149351

237.9

[M+Na-2H]-

513.110166

214.3

[M]+

492.13495142

228.5

[M]-

492.13604858

228.5

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

305866-71-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe