CID 19365864

Tert-butyl 2-bromo-4h,5h,6h,7h-thieno[3,2-c]pyridine-5-carboxylate

Structural Information

Molecular Formula
C12H16BrNO2S
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)Br
InChI
InChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-5-4-9-8(7-14)6-10(13)17-9/h6H,4-5,7H2,1-3H3
InChIKey
ALVKHVFHUNINLV-UHFFFAOYSA-N
Compound name
tert-butyl 2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

206
Patents

317.0085 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.01578 161.7
[M+Na]+ 339.99772 173.3
[M-H]- 316.00122 167.8
[M+NH4]+ 335.04232 182.8
[M+K]+ 355.97166 162.6
[M+H-H2O]+ 300.00576 162.9
[M+HCOO]- 362.00670 173.2
[M+CH3COO]- 376.02235 198.8
[M+Na-2H]- 337.98317 164.4
[M]+ 317.00795 182.7
[M]- 317.00905 182.7
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

patents stripe