CID 14169979

4-methanesulfonylbutan-2-ol

Structural Information

Molecular Formula

C₅H₁₂O₃S

SMILES

CC(CCS(=O)(=O)C)O

InChI

InChI=1S/C5H12O3S/c1-5(6)3-4-9(2,7)8/h5-6H,3-4H2,1-2H3

InChIKey

CLAGZZPZZXARKH-UHFFFAOYSA-N

Compound name

4-methylsulfonylbutan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 152.05072 Da
Monoisotopic Mass: -0.3
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	129.6
[M+Na]+	175.03994	137.2
[M-H]-	151.04344	128.9
[M+NH4]+	170.08454	150.6
[M+K]+	191.01388	136.1
[M+H-H2O]+	135.04798	125.5
[M+HCOO]-	197.04892	145.2
[M+CH3COO]-	211.06457	170.7
[M+Na-2H]-	173.02539	132.7
[M]+	152.05017	132.4
[M]-	152.05127	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe