CID 43329031

1097060-68-8

Structural Information

Molecular Formula
C11H15NO5S2
SMILES
C1CN(CCC1CO)S(=O)(=O)C2=C(SC=C2)C(=O)O
InChI
InChI=1S/C11H15NO5S2/c13-7-8-1-4-12(5-2-8)19(16,17)9-3-6-18-10(9)11(14)15/h3,6,8,13H,1-2,4-5,7H2,(H,14,15)
InChIKey
OKDMAASSNQVVPZ-UHFFFAOYSA-N
Compound name
3-[4-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.03915 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.04643 166.5
[M+Na]+ 328.02837 172.4
[M-H]- 304.03187 168.5
[M+NH4]+ 323.07297 180.7
[M+K]+ 344.00231 168.1
[M+H-H2O]+ 288.03641 161.2
[M+HCOO]- 350.03735 172.6
[M+CH3COO]- 364.05300 191.8
[M+Na-2H]- 326.01382 164.8
[M]+ 305.03860 166.2
[M]- 305.03970 166.2
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.