CID 3701401

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

Molecular Formula
C25H24N2O6S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.1355 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.14278 212.8
[M+Na]+ 503.12472 218.2
[M-H]- 479.12822 219.8
[M+NH4]+ 498.16932 218.3
[M+K]+ 519.09866 214.0
[M+H-H2O]+ 463.13276 201.6
[M+HCOO]- 525.13370 221.9
[M+CH3COO]- 539.14935 236.5
[M+Na-2H]- 501.11017 210.5
[M]+ 480.13495 217.8
[M]- 480.13605 217.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.