CID 3341631

3-(butylsulfonyl)propanol

Structural Information

Molecular Formula

C₇H₁₆O₃S

SMILES

CCCCS(=O)(=O)CCCO

InChI

InChI=1S/C7H16O3S/c1-2-3-6-11(9,10)7-4-5-8/h8H,2-7H2,1H3

InChIKey

VECDOADWWZLTHR-UHFFFAOYSA-N

Compound name

3-butylsulfonylpropan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 180.08202 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]+	181.089296	138.7
[M+Na]+	203.071238	145.7
[M-H]-	179.074744	137.6
[M+NH4]+	198.115843	158.6
[M+K]+	219.045178	143.6
[M+H-H2O]+	163.079280	134.1
[M+HCOO]-	225.080221	154.7
[M+CH3COO]-	239.095871	175.9
[M+Na-2H]-	201.056686	141.9
[M]+	180.08147142	142.9
[M]-	180.08256858	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe