CID 178199942

[4-(methylsulfanyl)oxan-4-yl]methanol

Structural Information

Molecular Formula

C₇H₁₄O₂S

SMILES

CSC1(CCOCC1)CO

InChI

InChI=1S/C7H14O2S/c1-10-7(6-8)2-4-9-5-3-7/h8H,2-6H2,1H3

InChIKey

YQTHVFHSIJTHPJ-UHFFFAOYSA-N

Compound name

(4-methylsulfanyloxan-4-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 162.07146 Da
Monoisotopic Mass: 0.4
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]+	163.078736	132.4
[M+Na]+	185.060678	138.0
[M-H]-	161.064184	134.8
[M+NH4]+	180.105283	153.5
[M+K]+	201.034618	137.8
[M+H-H2O]+	145.068720	128.1
[M+HCOO]-	207.069661	146.2
[M+CH3COO]-	221.085311	171.1
[M+Na-2H]-	183.046126	137.4
[M]+	162.07091142	131.4
[M]-	162.07200858	131.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.