CID 3778990

Allyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2h,6h-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

Structural Information

Molecular Formula
C19H19BrN2O4S
SMILES
CC1=C(C(N2C(=O)CCSC2=N1)C3=C(C=CC(=C3)Br)OC)C(=O)OCC=C
InChI
InChI=1S/C19H19BrN2O4S/c1-4-8-26-18(24)16-11(2)21-19-22(15(23)7-9-27-19)17(16)13-10-12(20)5-6-14(13)25-3/h4-6,10,17H,1,7-9H2,2-3H3
InChIKey
KLIXRZXFZJRVIH-UHFFFAOYSA-N
Compound name
prop-2-enyl 6-(5-bromo-2-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

450.0249 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.03218 185.6
[M+Na]+ 473.01412 196.2
[M-H]- 449.01762 192.6
[M+NH4]+ 468.05872 197.8
[M+K]+ 488.98806 183.7
[M+H-H2O]+ 433.02216 183.6
[M+HCOO]- 495.02310 194.6
[M+CH3COO]- 509.03875 225.4
[M+Na-2H]- 470.99957 186.2
[M]+ 450.02435 207.9
[M]- 450.02545 207.9
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.