CID 43329029

1096935-50-0

Structural Information

Molecular Formula
C12H17NO5S2
SMILES
C1CCN(C(C1)CCO)S(=O)(=O)C2=C(SC=C2)C(=O)O
InChI
InChI=1S/C12H17NO5S2/c14-7-4-9-3-1-2-6-13(9)20(17,18)10-5-8-19-11(10)12(15)16/h5,8-9,14H,1-4,6-7H2,(H,15,16)
InChIKey
FGOCPFKNBYZDTF-UHFFFAOYSA-N
Compound name
3-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0548 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06208 170.6
[M+Na]+ 342.04402 176.0
[M-H]- 318.04752 172.4
[M+NH4]+ 337.08862 184.2
[M+K]+ 358.01796 171.5
[M+H-H2O]+ 302.05206 165.1
[M+HCOO]- 364.05300 176.4
[M+CH3COO]- 378.06865 194.7
[M+Na-2H]- 340.02947 168.4
[M]+ 319.05425 170.5
[M]- 319.05535 170.5
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.