Methyl (2e)-5-[4-(acetyloxy)phenyl]-2-(4-isopropylbenzylidene)-7-methyl-3-oxo-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (C27H26N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H26N2O5S/c1-15(2)19-8-6-18(7-9-19)14-22-25(31)29-24(20-10-12-21(13-11-20)34-17(4)30)23(26(32)33-5)16(3)28-27(29)35-22/h6-15,24H,1-5H3/b22-14+

InChIKey

ZHVFSAYXWOIYAQ-HYARGMPZSA-N

Compound name

methyl (2E)-5-(4-acetyloxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-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]+	491.163526	218.8
[M+Na]+	513.145468	227.5
[M-H]-	489.148974	228.0
[M+NH4]+	508.190073	226.8
[M+K]+	529.119408	222.1
[M+H-H2O]+	473.153510	209.5
[M+HCOO]-	535.154451	231.4
[M+CH3COO]-	549.170101	239.5
[M+Na-2H]-	511.130916	213.2
[M]+	490.15570142	227.6
[M]-	490.15679858	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.163526

218.8

[M+Na]+

513.145468

227.5

[M-H]-

489.148974

228.0

[M+NH4]+

508.190073

226.8

[M+K]+

529.119408

222.1

[M+H-H2O]+

473.153510

209.5

[M+HCOO]-

535.154451

231.4

[M+CH3COO]-

549.170101

239.5

[M+Na-2H]-

511.130916

213.2

[M]+

490.15570142

227.6

[M]-

490.15679858

227.6

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

Methyl (2e)-5-[4-(acetyloxy)phenyl]-2-(4-isopropylbenzylidene)-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