CID 4583855

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

Structural Information

Molecular Formula
C18H17IN2O3S
SMILES
CC1=C(C(N2C(=O)CCSC2=N1)C3=CC=C(C=C3)I)C(=O)OCC=C
InChI
InChI=1S/C18H17IN2O3S/c1-3-9-24-17(23)15-11(2)20-18-21(14(22)8-10-25-18)16(15)12-4-6-13(19)7-5-12/h3-7,16H,1,8-10H2,2H3
InChIKey
XJVSSAJLTIHQFZ-UHFFFAOYSA-N
Compound name
prop-2-enyl 6-(4-iodophenyl)-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

468.00046 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.00774 184.3
[M+Na]+ 490.98968 184.8
[M-H]- 466.99318 181.2
[M+NH4]+ 486.03428 191.2
[M+K]+ 506.96362 185.2
[M+H-H2O]+ 450.99772 171.9
[M+HCOO]- 512.99866 190.5
[M+CH3COO]- 527.01431 220.9
[M+Na-2H]- 488.97513 172.5
[M]+ 467.99991 183.2
[M]- 468.00101 183.2
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.