CID 55020

2-(1-methylbutyl)-1,3-dithiolane-4-methanol

Structural Information

Molecular Formula
C9H18OS2
SMILES
CCCC(C)C1SCC(S1)CO
InChI
InChI=1S/C9H18OS2/c1-3-4-7(2)9-11-6-8(5-10)12-9/h7-10H,3-6H2,1-2H3
InChIKey
DIHLVCHMEZLKHC-UHFFFAOYSA-N
Compound name
(2-pentan-2-yl-1,3-dithiolan-4-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.07991 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.08719 145.8
[M+Na]+ 229.06913 151.7
[M-H]- 205.07263 147.4
[M+NH4]+ 224.11373 166.7
[M+K]+ 245.04307 148.4
[M+H-H2O]+ 189.07717 141.0
[M+HCOO]- 251.07811 154.8
[M+CH3COO]- 265.09376 182.3
[M+Na-2H]- 227.05458 142.1
[M]+ 206.07936 146.2
[M]- 206.08046 146.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.