CID 213238

25841-38-7

Structural Information

Molecular Formula

C₅H₁₂O₃S

SMILES

CC(C)(CO)S(=O)(=O)C

InChI

InChI=1S/C5H12O3S/c1-5(2,4-6)9(3,7)8/h6H,4H2,1-3H3

InChIKey

VGTHOALDAXYSSP-UHFFFAOYSA-N

Compound name

2-methyl-2-methylsulfonylpropan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 57
Patents: 152.05072 Da
Monoisotopic Mass: -0.5
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]+	153.05800	129.8
[M+Na]+	175.03994	138.0
[M-H]-	151.04344	129.4
[M+NH4]+	170.08454	150.9
[M+K]+	191.01388	136.9
[M+H-H2O]+	135.04798	126.2
[M+HCOO]-	197.04892	144.9
[M+CH3COO]-	211.06457	170.3
[M+Na-2H]-	173.02539	134.9
[M]+	152.05017	132.7
[M]-	152.05127	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe