CID 496245

Nsc683322

Structural Information

Molecular Formula
C10H18OS2
SMILES
CCC(C(C)C=C1SCCCS1)O
InChI
InChI=1S/C10H18OS2/c1-3-9(11)8(2)7-10-12-5-4-6-13-10/h7-9,11H,3-6H2,1-2H3
InChIKey
IHGNLDJEGQWIOK-UHFFFAOYSA-N
Compound name
1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.07991 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.08719 147.6
[M+Na]+ 241.06913 150.8
[M-H]- 217.07263 148.1
[M+NH4]+ 236.11373 165.5
[M+K]+ 257.04307 146.9
[M+H-H2O]+ 201.07717 142.1
[M+HCOO]- 263.07811 153.2
[M+CH3COO]- 277.09376 183.7
[M+Na-2H]- 239.05458 144.5
[M]+ 218.07936 144.3
[M]- 218.08046 144.3
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.