CID 19773695

3-hydroxy-3-methylbutyl methanesulfonate

Structural Information

Molecular Formula

C₆H₁₄O₄S

SMILES

CC(C)(CCOS(=O)(=O)C)O

InChI

InChI=1S/C6H14O4S/c1-6(2,7)4-5-10-11(3,8)9/h7H,4-5H2,1-3H3

InChIKey

DZXWFXLOGKAJLQ-UHFFFAOYSA-N

Compound name

(3-hydroxy-3-methylbutyl) methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 182.06128 Da
Monoisotopic Mass: -0.1
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]+	183.06856	137.5
[M+Na]+	205.05050	145.2
[M-H]-	181.05400	136.8
[M+NH4]+	200.09510	157.3
[M+K]+	221.02444	144.2
[M+H-H2O]+	165.05854	133.5
[M+HCOO]-	227.05948	152.6
[M+CH3COO]-	241.07513	175.4
[M+Na-2H]-	203.03595	142.4
[M]+	182.06073	142.3
[M]-	182.06183	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe