CID 3704241

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

Structural Information

Molecular Formula
C19H21BrN2O3S
SMILES
CC1=C(C(N2C(=O)CCSC2=N1)C3=CC=C(C=C3)Br)C(=O)OCC(C)C
InChI
InChI=1S/C19H21BrN2O3S/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
LFHYSYJSKNOHFR-UHFFFAOYSA-N
Compound name
2-methylpropyl 6-(4-bromophenyl)-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

436.04562 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.05290 184.1
[M+Na]+ 459.03484 193.6
[M-H]- 435.03834 190.9
[M+NH4]+ 454.07944 196.8
[M+K]+ 475.00878 181.5
[M+H-H2O]+ 419.04288 182.3
[M+HCOO]- 481.04382 191.9
[M+CH3COO]- 495.05947 223.6
[M+Na-2H]- 457.02029 184.2
[M]+ 436.04507 204.9
[M]- 436.04617 204.9
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.