CID 55010

83521-63-5

Structural Information

Molecular Formula
C8H16S2
SMILES
CCCC(C)C1SCCS1
InChI
InChI=1S/C8H16S2/c1-3-4-7(2)8-9-5-6-10-8/h7-8H,3-6H2,1-2H3
InChIKey
LWDHANKUJOGFLC-UHFFFAOYSA-N
Compound name
2-pentan-2-yl-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

176.06934 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07662 138.4
[M+Na]+ 199.05856 144.6
[M-H]- 175.06206 141.5
[M+NH4]+ 194.10316 161.1
[M+K]+ 215.03250 142.3
[M+H-H2O]+ 159.06660 133.4
[M+HCOO]- 221.06754 149.0
[M+CH3COO]- 235.08319 179.1
[M+Na-2H]- 197.04401 135.9
[M]+ 176.06879 138.6
[M]- 176.06989 138.6
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