CID 22147

1,3-dithiolane-4-methanol

Structural Information

Molecular Formula
C4H8OS2
SMILES
C1C(SCS1)CO
InChI
InChI=1S/C4H8OS2/c5-1-4-2-6-3-7-4/h4-5H,1-3H2
InChIKey
NJXOBTJELQJDER-UHFFFAOYSA-N
Compound name
1,3-dithiolan-4-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

136.00166 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.008936 124.7
[M+Na]+ 158.990878 132.4
[M-H]- 134.994384 126.9
[M+NH4]+ 154.035483 148.2
[M+K]+ 174.964818 129.9
[M+H-H2O]+ 118.998920 120.5
[M+HCOO]- 180.999861 136.4
[M+CH3COO]- 195.015511 165.7
[M+Na-2H]- 156.976326 124.8
[M]+ 136.00111142 123.6
[M]- 136.00220858 123.6
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

patents stripe