CID 139594451

Hmspp

Structural Information

Molecular Formula
C11H14O6S
SMILES
CC(C)(C1=C(C=CC(=C1)OS(=O)(=O)C)O)C(=O)O
InChI
InChI=1S/C11H14O6S/c1-11(2,10(13)14)8-6-7(4-5-9(8)12)17-18(3,15)16/h4-6,12H,1-3H3,(H,13,14)
InChIKey
BXTIAIHRXRNRNY-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-5-methylsulfonyloxyphenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

274.05112 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.05840 159.5
[M+Na]+ 297.04034 168.0
[M+NH4]+ 292.08494 163.9
[M+K]+ 313.01428 164.8
[M-H]- 273.04384 156.6
[M+Na-2H]- 295.02579 161.7
[M]+ 274.05057 160.1
[M]- 274.05167 160.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.