CID 5895996

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

Structural Information

Molecular Formula
C25H24N2O4S
SMILES
CC1=C(C(N2C(=O)CCSC2=N1)/C=C/C3=CC=CC=C3OC)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C25H24N2O4S/c1-17-23(24(29)31-16-18-8-4-3-5-9-18)20(27-22(28)14-15-32-25(27)26-17)13-12-19-10-6-7-11-21(19)30-2/h3-13,20H,14-16H2,1-2H3/b13-12+
InChIKey
SLOGLAYDDALYLW-OUKQBFOZSA-N
Compound name
benzyl 6-[(E)-2-(2-methoxyphenyl)ethenyl]-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

448.1457 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.15298 208.0
[M+Na]+ 471.13492 213.8
[M-H]- 447.13842 214.7
[M+NH4]+ 466.17952 215.1
[M+K]+ 487.10886 207.2
[M+H-H2O]+ 431.14296 196.6
[M+HCOO]- 493.14390 217.9
[M+CH3COO]- 507.15955 229.9
[M+Na-2H]- 469.12037 206.5
[M]+ 448.14515 210.3
[M]- 448.14625 210.3
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.