PubChemLite - Isobutyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (C24H32N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H32N2O5S/c1-6-11-30-18-9-8-17(13-19(18)29-7-2)22-21(23(28)31-14-15(3)4)16(5)25-24-26(22)20(27)10-12-32-24/h8-9,13,15,22H,6-7,10-12,14H2,1-5H3

InChIKey

GGQKOTZGTYQXRI-UHFFFAOYSA-N

Compound name

2-methylpropyl 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]+	461.21048	210.6
[M+Na]+	483.19242	215.2
[M-H]-	459.19592	214.2
[M+NH4]+	478.23702	217.9
[M+K]+	499.16636	211.3
[M+H-H2O]+	443.20046	200.7
[M+HCOO]-	505.20140	218.4
[M+CH3COO]-	519.21705	236.3
[M+Na-2H]-	481.17787	206.0
[M]+	460.20265	217.6
[M]-	460.20375	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.21048

210.6

[M+Na]+

483.19242

215.2

[M-H]-

459.19592

214.2

[M+NH4]+

478.23702

217.9

[M+K]+

499.16636

211.3

[M+H-H2O]+

443.20046

200.7

[M+HCOO]-

505.20140

218.4

[M+CH3COO]-

519.21705

236.3

[M+Na-2H]-

481.17787

206.0

[M]+

460.20265

217.6

[M]-

460.20375

217.6

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

Isobutyl 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