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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	275.058396	156.2
[M+Na]+	297.040338	163.8
[M-H]-	273.043844	157.6
[M+NH4]+	292.084943	171.4
[M+K]+	313.014278	161.7
[M+H-H2O]+	257.048380	151.2
[M+HCOO]-	319.049321	169.5
[M+CH3COO]-	333.064971	190.2
[M+Na-2H]-	295.025786	159.5
[M]+	274.05057142	160.9
[M]-	274.05166858	160.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.