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

49
Patents

136.00166 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.00894 124.7
[M+Na]+ 158.99088 132.4
[M-H]- 134.99438 126.9
[M+NH4]+ 154.03548 148.2
[M+K]+ 174.96482 129.9
[M+H-H2O]+ 118.99892 120.5
[M+HCOO]- 180.99986 136.4
[M+CH3COO]- 195.01551 165.7
[M+Na-2H]- 156.97633 124.8
[M]+ 136.00111 123.6
[M]- 136.00221 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