CID 24711582

3-(cyclopentanesulfonyl)propanoic acid

Structural Information

Molecular Formula
C8H14O4S
SMILES
C1CCC(C1)S(=O)(=O)CCC(=O)O
InChI
InChI=1S/C8H14O4S/c9-8(10)5-6-13(11,12)7-3-1-2-4-7/h7H,1-6H2,(H,9,10)
InChIKey
XBQHBAXTFGGWBU-UHFFFAOYSA-N
Compound name
3-cyclopentylsulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.06128 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.068556 145.4
[M+Na]+ 229.050498 151.4
[M-H]- 205.054004 147.2
[M+NH4]+ 224.095103 165.5
[M+K]+ 245.024438 149.6
[M+H-H2O]+ 189.058540 140.8
[M+HCOO]- 251.059481 160.1
[M+CH3COO]- 265.075131 177.1
[M+Na-2H]- 227.035946 146.0
[M]+ 206.06073142 145.8
[M]- 206.06182858 145.8
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.