CID 4989587

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

Structural Information

Molecular Formula
C22H28N2O5S
SMILES
CCCOC1=C(C=C(C=C1)C2C(=C(N=C3N2C(=O)CCS3)C)C(=O)OCC)OCC
InChI
InChI=1S/C22H28N2O5S/c1-5-11-29-16-9-8-15(13-17(16)27-6-2)20-19(21(26)28-7-3)14(4)23-22-24(20)18(25)10-12-30-22/h8-9,13,20H,5-7,10-12H2,1-4H3
InChIKey
NEIARCXQCBSCFZ-UHFFFAOYSA-N
Compound name
ethyl 6-(3-ethoxy-4-propoxyphenyl)-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

432.1719 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.17918 202.8
[M+Na]+ 455.16112 208.7
[M-H]- 431.16462 206.7
[M+NH4]+ 450.20572 211.4
[M+K]+ 471.13506 204.6
[M+H-H2O]+ 415.16916 193.0
[M+HCOO]- 477.17010 212.3
[M+CH3COO]- 491.18575 229.7
[M+Na-2H]- 453.14657 200.0
[M]+ 432.17135 209.6
[M]- 432.17245 209.6
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.