CID 2386006

2-[5-(pyrrolidine-1-sulfonyl)thiophen-2-yl]acetic acid

Structural Information

Molecular Formula
C10H13NO4S2
SMILES
C1CCN(C1)S(=O)(=O)C2=CC=C(S2)CC(=O)O
InChI
InChI=1S/C10H13NO4S2/c12-9(13)7-8-3-4-10(16-8)17(14,15)11-5-1-2-6-11/h3-4H,1-2,5-7H2,(H,12,13)
InChIKey
UJACCRCVRARFCH-UHFFFAOYSA-N
Compound name
2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

275.0286 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.03588 163.1
[M+Na]+ 298.01782 170.9
[M-H]- 274.02132 167.5
[M+NH4]+ 293.06242 181.3
[M+K]+ 313.99176 167.7
[M+H-H2O]+ 258.02586 158.5
[M+HCOO]- 320.02680 173.2
[M+CH3COO]- 334.04245 187.7
[M+Na-2H]- 296.00327 160.6
[M]+ 275.02805 164.9
[M]- 275.02915 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.