CID 118990635

1822861-49-3

Structural Information

Molecular Formula
C11H13BrN2O3S
SMILES
CC(C)(C)OC(=O)N1CC2=C(C(=O)C1)SC(=N2)Br
InChI
InChI=1S/C11H13BrN2O3S/c1-11(2,3)17-10(16)14-4-6-8(7(15)5-14)18-9(12)13-6/h4-5H2,1-3H3
InChIKey
NXBCSBQYJDBTJT-UHFFFAOYSA-N
Compound name
tert-butyl 2-bromo-7-oxo-4,6-dihydro-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.98303 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.99031 160.8
[M+Na]+ 354.97225 173.5
[M-H]- 330.97575 166.0
[M+NH4]+ 350.01685 180.1
[M+K]+ 370.94619 162.9
[M+H-H2O]+ 314.98029 161.7
[M+HCOO]- 376.98123 171.7
[M+CH3COO]- 390.99688 200.9
[M+Na-2H]- 352.95770 163.7
[M]+ 331.98248 182.9
[M]- 331.98358 182.9
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.