CID 3674500

609795-54-2

Structural Information

Molecular Formula
C19H21BrN2O4S
SMILES
CC1=C(C(N2C(=O)CCSC2=N1)C3=C(C=CC(=C3)Br)OC)C(=O)OC(C)C
InChI
InChI=1S/C19H21BrN2O4S/c1-10(2)26-18(24)16-11(3)21-19-22(15(23)7-8-27-19)17(16)13-9-12(20)5-6-14(13)25-4/h5-6,9-10,17H,7-8H2,1-4H3
InChIKey
ZDGCHUSHQDVLSF-UHFFFAOYSA-N
Compound name
propan-2-yl 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

452.04053 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.04781 186.3
[M+Na]+ 475.02975 196.2
[M-H]- 451.03325 193.3
[M+NH4]+ 470.07435 198.5
[M+K]+ 491.00369 184.8
[M+H-H2O]+ 435.03779 184.5
[M+HCOO]- 497.03873 194.2
[M+CH3COO]- 511.05438 226.9
[M+Na-2H]- 473.01520 186.0
[M]+ 452.03998 208.7
[M]- 452.04108 208.7
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.