CID 5000113

Allyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

Structural Information

Molecular Formula
C20H22N2O3S
SMILES
CCC1=CC=C(C=C1)C2C(=C(N=C3N2C(=O)CCS3)C)C(=O)OCC=C
InChI
InChI=1S/C20H22N2O3S/c1-4-11-25-19(24)17-13(3)21-20-22(16(23)10-12-26-20)18(17)15-8-6-14(5-2)7-9-15/h4,6-9,18H,1,5,10-12H2,2-3H3
InChIKey
UWFBHZJDAOVLJC-UHFFFAOYSA-N
Compound name
prop-2-enyl 6-(4-ethylphenyl)-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

370.1351 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14238 187.4
[M+Na]+ 393.12432 194.5
[M-H]- 369.12782 191.6
[M+NH4]+ 388.16892 198.6
[M+K]+ 409.09826 188.6
[M+H-H2O]+ 353.13236 178.2
[M+HCOO]- 415.13330 197.6
[M+CH3COO]- 429.14895 217.6
[M+Na-2H]- 391.10977 185.7
[M]+ 370.13455 189.8
[M]- 370.13565 189.8
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.