CID 3710424

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

Structural Information

Molecular Formula
C21H24N2O5S
SMILES
CCOC1=C(C=C(C=C1)C2C(=C(N=C3N2C(=O)CCS3)C)C(=O)OCC=C)OC
InChI
InChI=1S/C21H24N2O5S/c1-5-10-28-20(25)18-13(3)22-21-23(17(24)9-11-29-21)19(18)14-7-8-15(27-6-2)16(12-14)26-4/h5,7-8,12,19H,1,6,9-11H2,2-4H3
InChIKey
DEOSYOVGYDWJHS-UHFFFAOYSA-N
Compound name
prop-2-enyl 6-(4-ethoxy-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

416.1406 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14788 197.5
[M+Na]+ 439.12982 204.3
[M-H]- 415.13332 201.7
[M+NH4]+ 434.17442 206.7
[M+K]+ 455.10376 199.7
[M+H-H2O]+ 399.13786 188.0
[M+HCOO]- 461.13880 207.6
[M+CH3COO]- 475.15445 226.1
[M+Na-2H]- 437.11527 195.3
[M]+ 416.14005 203.4
[M]- 416.14115 203.4
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.