CID 24693767

1016691-22-7

Structural Information

Molecular Formula
C12H16BrNOS
SMILES
CC(C)C(C(=O)N1CCC2=C(C1)C=CS2)Br
InChI
InChI=1S/C12H16BrNOS/c1-8(2)11(13)12(15)14-5-3-10-9(7-14)4-6-16-10/h4,6,8,11H,3,5,7H2,1-2H3
InChIKey
YSWWPPHXMDNMFW-UHFFFAOYSA-N
Compound name
2-bromo-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0136 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.02088 158.2
[M+Na]+ 324.00282 168.1
[M-H]- 300.00632 163.7
[M+NH4]+ 319.04742 179.3
[M+K]+ 339.97676 157.3
[M+H-H2O]+ 284.01086 158.8
[M+HCOO]- 346.01180 168.9
[M+CH3COO]- 360.02745 198.4
[M+Na-2H]- 321.98827 158.4
[M]+ 301.01305 176.9
[M]- 301.01415 176.9
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.