CID 18442773

Tert-butyl 2-bromo-4h,5h,6h-pyrrolo[3,4-d][1,3]thiazole-5-carboxylate

Structural Information

Molecular Formula
C10H13BrN2O2S
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)SC(=N2)Br
InChI
InChI=1S/C10H13BrN2O2S/c1-10(2,3)15-9(14)13-4-6-7(5-13)16-8(11)12-6/h4-5H2,1-3H3
InChIKey
CDSSEIKIKLGYMP-UHFFFAOYSA-N
Compound name
tert-butyl 2-bromo-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

303.9881 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.99538 159.2
[M+Na]+ 326.97732 173.0
[M-H]- 302.98082 165.2
[M+NH4]+ 322.02192 181.5
[M+K]+ 342.95126 163.1
[M+H-H2O]+ 286.98536 160.7
[M+HCOO]- 348.98630 172.5
[M+CH3COO]- 363.00195 195.8
[M+Na-2H]- 324.96277 161.3
[M]+ 303.98755 182.1
[M]- 303.98865 182.1
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

patents stripe