Allyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (C23H28N2O5S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)C2C(=C(N=C3N2C(=O)CCS3)C)C(=O)OCC=C)OCC

InChI

InChI=1S/C23H28N2O5S/c1-5-11-29-17-9-8-16(14-18(17)28-7-3)21-20(22(27)30-12-6-2)15(4)24-23-25(21)19(26)10-13-31-23/h6,8-9,14,21H,2,5,7,10-13H2,1,3-4H3

InChIKey

MGWLNUXTHJLKQC-UHFFFAOYSA-N

Compound name

prop-2-enyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-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]+	445.179176	206.0
[M+Na]+	467.161118	211.8
[M-H]-	443.164624	209.7
[M+NH4]+	462.205723	214.0
[M+K]+	483.135058	206.8
[M+H-H2O]+	427.169160	196.1
[M+HCOO]-	489.170101	215.4
[M+CH3COO]-	503.185751	231.9
[M+Na-2H]-	465.146566	202.8
[M]+	444.17135142	212.5
[M]-	444.17244858	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.179176

206.0

[M+Na]+

467.161118

211.8

[M-H]-

443.164624

209.7

[M+NH4]+

462.205723

214.0

[M+K]+

483.135058

206.8

[M+H-H2O]+

427.169160

196.1

[M+HCOO]-

489.170101

215.4

[M+CH3COO]-

503.185751

231.9

[M+Na-2H]-

465.146566

202.8

[M]+

444.17135142

212.5

[M]-

444.17244858

212.5

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

Allyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe