CID 59704027

1017539-95-5

Structural Information

Molecular Formula

C₉H₁₆O₅S

SMILES

CC(C)(C(=O)O)S(=O)(=O)C1CCOCC1

InChI

InChI=1S/C9H16O5S/c1-9(2,8(10)11)15(12,13)7-3-5-14-6-4-7/h7H,3-6H2,1-2H3,(H,10,11)

InChIKey

RWDWRTRFMFPMBU-UHFFFAOYSA-N

Compound name

2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 236.07184 Da
Monoisotopic Mass: 0.2
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]+	237.07912	148.3
[M+Na]+	259.06106	153.0
[M-H]-	235.06456	150.4
[M+NH4]+	254.10566	164.0
[M+K]+	275.03500	153.0
[M+H-H2O]+	219.06910	143.6
[M+HCOO]-	281.07004	158.7
[M+CH3COO]-	295.08569	183.2
[M+Na-2H]-	257.04651	152.4
[M]+	236.07129	148.4
[M]-	236.07239	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe