PubChemLite - 374606-72-1 (C26H24N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H24N2O5S/c1-16-22(25(30)33-4)23(18-13-14-19(31-2)20(15-18)32-3)28-24(29)21(34-26(28)27-16)12-8-11-17-9-6-5-7-10-17/h5-15,23H,1-4H3/b11-8+,21-12+

InChIKey

FJTQOBRLTFUFJH-GIDSKACHSA-N

Compound name

methyl (2E)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-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]+	477.14788	216.5
[M+Na]+	499.12982	226.5
[M-H]-	475.13332	225.6
[M+NH4]+	494.17442	225.2
[M+K]+	515.10376	219.8
[M+H-H2O]+	459.13786	206.6
[M+HCOO]-	521.13880	231.5
[M+CH3COO]-	535.15445	234.8
[M+Na-2H]-	497.11527	212.9
[M]+	476.14005	225.8
[M]-	476.14115	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.14788

216.5

[M+Na]+

499.12982

226.5

[M-H]-

475.13332

225.6

[M+NH4]+

494.17442

225.2

[M+K]+

515.10376

219.8

[M+H-H2O]+

459.13786

206.6

[M+HCOO]-

521.13880

231.5

[M+CH3COO]-

535.15445

234.8

[M+Na-2H]-

497.11527

212.9

[M]+

476.14005

225.8

[M]-

476.14115

225.8

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

374606-72-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe