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
4
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 156.2
[M+Na]+ 297.04034 163.8
[M-H]- 273.04384 157.6
[M+NH4]+ 292.08494 171.4
[M+K]+ 313.01428 161.7
[M+H-H2O]+ 257.04838 151.2
[M+HCOO]- 319.04932 169.5
[M+CH3COO]- 333.06497 190.2
[M+Na-2H]- 295.02579 159.5
[M]+ 274.05057 160.9
[M]- 274.05167 160.9
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.