CID 16776447

4-oxo-4-{4h,5h,6h,7h-thieno[3,2-c]pyridin-5-yl}butanoic acid

Structural Information

Molecular Formula
C11H13NO3S
SMILES
C1CN(CC2=C1SC=C2)C(=O)CCC(=O)O
InChI
InChI=1S/C11H13NO3S/c13-10(1-2-11(14)15)12-5-3-9-8(7-12)4-6-16-9/h4,6H,1-3,5,7H2,(H,14,15)
InChIKey
WSAMPYWVKZAUBK-UHFFFAOYSA-N
Compound name
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.06161 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.068886 152.7
[M+Na]+ 262.050828 159.2
[M-H]- 238.054334 154.2
[M+NH4]+ 257.095433 171.5
[M+K]+ 278.024768 156.4
[M+H-H2O]+ 222.058870 147.1
[M+HCOO]- 284.059811 165.5
[M+CH3COO]- 298.075461 185.9
[M+Na-2H]- 260.036276 152.5
[M]+ 239.06106142 153.3
[M]- 239.06215858 153.3
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.