CID 43806771

3-(4-methanesulfonylphenoxy)propanoic acid

Structural Information

Molecular Formula
C10H12O5S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)OCCC(=O)O
InChI
InChI=1S/C10H12O5S/c1-16(13,14)9-4-2-8(3-5-9)15-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey
CRWDFILKKMNMBX-UHFFFAOYSA-N
Compound name
3-(4-methylsulfonylphenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.04054 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04782 149.7
[M+Na]+ 267.02976 157.5
[M-H]- 243.03326 152.3
[M+NH4]+ 262.07436 166.8
[M+K]+ 283.00370 155.1
[M+H-H2O]+ 227.03780 144.1
[M+HCOO]- 289.03874 166.2
[M+CH3COO]- 303.05439 185.7
[M+Na-2H]- 265.01521 153.0
[M]+ 244.03999 154.6
[M]- 244.04109 154.6
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.