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]+ 245.047816 149.7
[M+Na]+ 267.029758 157.5
[M-H]- 243.033264 152.3
[M+NH4]+ 262.074363 166.8
[M+K]+ 283.003698 155.1
[M+H-H2O]+ 227.037800 144.1
[M+HCOO]- 289.038741 166.2
[M+CH3COO]- 303.054391 185.7
[M+Na-2H]- 265.015206 153.0
[M]+ 244.03999142 154.6
[M]- 244.04108858 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.