CID 2736960

3-(4-(methylsulfonyl)phenyl)propanoic acid

Structural Information

Molecular Formula
C10H12O4S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)CCC(=O)O
InChI
InChI=1S/C10H12O4S/c1-15(13,14)9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
InChIKey
ZZZBVBATZOAPQB-UHFFFAOYSA-N
Compound name
3-(4-methylsulfonylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

228.04562 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.052896 146.6
[M+Na]+ 251.034838 154.6
[M-H]- 227.038344 149.2
[M+NH4]+ 246.079443 164.4
[M+K]+ 267.008778 151.6
[M+H-H2O]+ 211.042880 141.2
[M+HCOO]- 273.043821 162.9
[M+CH3COO]- 287.059471 183.5
[M+Na-2H]- 249.020286 149.7
[M]+ 228.04507142 150.0
[M]- 228.04616858 150.0
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

patents stripe