CID 44630658

1000577-81-0

Structural Information

Molecular Formula
C12H16BrNO2S
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=CS2)Br
InChI
InChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-5-4-10-8(6-14)9(13)7-17-10/h7H,4-6H2,1-3H3
InChIKey
OZMHRZWKQLSLQP-UHFFFAOYSA-N
Compound name
tert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

317.0085 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.01578 156.6
[M+Na]+ 339.99772 157.3
[M+NH4]+ 335.04232 161.2
[M+K]+ 355.97166 158.4
[M-H]- 316.00122 155.7
[M+Na-2H]- 337.98317 156.9
[M]+ 317.00795 155.6
[M]- 317.00905 155.6
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