Benzyl 6-[4-(acetyloxy)-3-methoxyphenyl]-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (C25H24N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)CCSC2=N1)C3=CC(=C(C=C3)OC(=O)C)OC)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C25H24N2O6S/c1-15-22(24(30)32-14-17-7-5-4-6-8-17)23(27-21(29)11-12-34-25(27)26-15)18-9-10-19(33-16(2)28)20(13-18)31-3/h4-10,13,23H,11-12,14H2,1-3H3

InChIKey

UUXNBZNLYVYDOS-UHFFFAOYSA-N

Compound name

benzyl 6-(4-acetyloxy-3-methoxyphenyl)-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]+	481.142776	212.8
[M+Na]+	503.124718	218.2
[M-H]-	479.128224	219.8
[M+NH4]+	498.169323	218.3
[M+K]+	519.098658	214.0
[M+H-H2O]+	463.132760	201.6
[M+HCOO]-	525.133701	221.9
[M+CH3COO]-	539.149351	236.5
[M+Na-2H]-	501.110166	210.5
[M]+	480.13495142	217.8
[M]-	480.13604858	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.142776

212.8

[M+Na]+

503.124718

218.2

[M-H]-

479.128224

219.8

[M+NH4]+

498.169323

218.3

[M+K]+

519.098658

214.0

[M+H-H2O]+

463.132760

201.6

[M+HCOO]-

525.133701

221.9

[M+CH3COO]-

539.149351

236.5

[M+Na-2H]-

501.110166

210.5

[M]+

480.13495142

217.8

[M]-

480.13604858

217.8

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

Benzyl 6-[4-(acetyloxy)-3-methoxyphenyl]-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