CID 88384795

2,2-dimethyl-3-[(4-methylbenzenesulfonyl)oxy]propanoic acid

Structural Information

Molecular Formula
C12H16O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)C(=O)O
InChI
InChI=1S/C12H16O5S/c1-9-4-6-10(7-5-9)18(15,16)17-8-12(2,3)11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey
YLJIXBCOSGIURA-UHFFFAOYSA-N
Compound name
2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

272.07184 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07912 160.7
[M+Na]+ 295.06106 169.8
[M+NH4]+ 290.10566 166.0
[M+K]+ 311.03500 165.2
[M-H]- 271.06456 158.8
[M+Na-2H]- 293.04651 163.9
[M]+ 272.07129 161.8
[M]- 272.07239 161.8
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

patents stripe