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]+ 276.035876 163.1
[M+Na]+ 298.017818 170.9
[M-H]- 274.021324 167.5
[M+NH4]+ 293.062423 181.3
[M+K]+ 313.991758 167.7
[M+H-H2O]+ 258.025860 158.5
[M+HCOO]- 320.026801 173.2
[M+CH3COO]- 334.042451 187.7
[M+Na-2H]- 296.003266 160.6
[M]+ 275.02805142 164.9
[M]- 275.02914858 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.