CID 4990711

609794-71-0

Structural Information

Molecular Formula
C16H15BrN2O3S
SMILES
CC1=C(C(N2C(=O)CCSC2=N1)C3=CC=CC=C3Br)C(=O)OC
InChI
InChI=1S/C16H15BrN2O3S/c1-9-13(15(21)22-2)14(10-5-3-4-6-11(10)17)19-12(20)7-8-23-16(19)18-9/h3-6,14H,7-8H2,1-2H3
InChIKey
NVRSVQFRGRIJFX-UHFFFAOYSA-N
Compound name
methyl 6-(2-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

393.9987 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.00598 171.5
[M+Na]+ 416.98792 182.8
[M-H]- 392.99142 178.9
[M+NH4]+ 412.03252 186.0
[M+K]+ 432.96186 170.8
[M+H-H2O]+ 376.99596 170.2
[M+HCOO]- 438.99690 181.4
[M+CH3COO]- 453.01255 214.6
[M+Na-2H]- 414.97337 174.0
[M]+ 393.99815 192.0
[M]- 393.99925 192.0
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.