CID 3768995

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

Structural Information

Molecular Formula
C21H24N2O5S
SMILES
CC1=C(C(N2C(=O)CCSC2=N1)C3=CC=C(C=C3)OC(=O)C)C(=O)OCC(C)C
InChI
InChI=1S/C21H24N2O5S/c1-12(2)11-27-20(26)18-13(3)22-21-23(17(25)9-10-29-21)19(18)15-5-7-16(8-6-15)28-14(4)24/h5-8,12,19H,9-11H2,1-4H3
InChIKey
MUWMLJHNQULKIW-UHFFFAOYSA-N
Compound name
2-methylpropyl 6-(4-acetyloxyphenyl)-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

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14788 196.2
[M+Na]+ 439.12982 201.5
[M-H]- 415.13332 200.2
[M+NH4]+ 434.17442 205.1
[M+K]+ 455.10376 198.2
[M+H-H2O]+ 399.13786 187.1
[M+HCOO]- 461.13880 204.4
[M+CH3COO]- 475.15445 226.0
[M+Na-2H]- 437.11527 192.9
[M]+ 416.14005 200.6
[M]- 416.14115 200.6
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.