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 158.3
[M+Na]+ 295.06106 165.5
[M-H]- 271.06456 160.8
[M+NH4]+ 290.10566 174.3
[M+K]+ 311.03500 163.3
[M+H-H2O]+ 255.06910 152.9
[M+HCOO]- 317.07004 172.6
[M+CH3COO]- 331.08569 192.1
[M+Na-2H]- 293.04651 161.9
[M]+ 272.07129 163.4
[M]- 272.07239 163.4
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