CID 4388046

Isobutyl 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
C19H21IN2O3S
SMILES
CC1=C(C(N2C(=O)CCSC2=N1)C3=CC=C(C=C3)I)C(=O)OCC(C)C
InChI
InChI=1S/C19H21IN2O3S/c1-11(2)10-25-18(24)16-12(3)21-19-22(15(23)8-9-26-19)17(16)13-4-6-14(20)7-5-13/h4-7,11,17H,8-10H2,1-3H3
InChIKey
DAOMAXFHNANPBZ-UHFFFAOYSA-N
Compound name
2-methylpropyl 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

484.03177 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.03905 189.1
[M+Na]+ 507.02099 188.5
[M-H]- 483.02449 185.9
[M+NH4]+ 502.06559 195.3
[M+K]+ 522.99493 189.9
[M+H-H2O]+ 467.02903 176.7
[M+HCOO]- 529.02997 193.8
[M+CH3COO]- 543.04562 225.2
[M+Na-2H]- 505.00644 176.0
[M]+ 484.03122 188.5
[M]- 484.03232 188.5
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.