CID 55019

83521-74-8

Structural Information

Molecular Formula
C9H18S2
SMILES
CCCC(C)C1SCC(S1)C
InChI
InChI=1S/C9H18S2/c1-4-5-7(2)9-10-6-8(3)11-9/h7-9H,4-6H2,1-3H3
InChIKey
XWSIUYSEKCYIOF-UHFFFAOYSA-N
Compound name
4-methyl-2-pentan-2-yl-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.08499 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.09227 141.8
[M+Na]+ 213.07421 148.4
[M-H]- 189.07771 145.0
[M+NH4]+ 208.11881 164.2
[M+K]+ 229.04815 145.7
[M+H-H2O]+ 173.08225 136.9
[M+HCOO]- 235.08319 152.0
[M+CH3COO]- 249.09884 183.1
[M+Na-2H]- 211.05966 138.3
[M]+ 190.08444 142.7
[M]- 190.08554 142.7
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.