PubChemLite - Isopropyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (C23H30N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H30N2O5S/c1-6-11-29-17-9-8-16(13-18(17)28-7-2)21-20(22(27)30-14(3)4)15(5)24-23-25(21)19(26)10-12-31-23/h8-9,13-14,21H,6-7,10-12H2,1-5H3

InChIKey

LEYSFZUZPUBSJF-UHFFFAOYSA-N

Compound name

propan-2-yl 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]+	447.19481	206.4
[M+Na]+	469.17675	211.5
[M-H]-	445.18025	210.1
[M+NH4]+	464.22135	214.3
[M+K]+	485.15069	207.8
[M+H-H2O]+	429.18479	196.6
[M+HCOO]-	491.18573	214.5
[M+CH3COO]-	505.20138	233.5
[M+Na-2H]-	467.16220	202.2
[M]+	446.18698	213.0
[M]-	446.18808	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.19481

206.4

[M+Na]+

469.17675

211.5

[M-H]-

445.18025

210.1

[M+NH4]+

464.22135

214.3

[M+K]+

485.15069

207.8

[M+H-H2O]+

429.18479

196.6

[M+HCOO]-

491.18573

214.5

[M+CH3COO]-

505.20138

233.5

[M+Na-2H]-

467.16220

202.2

[M]+

446.18698

213.0

[M]-

446.18808

213.0

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

Isopropyl 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

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