CID 117452

Einecs 246-895-3

Structural Information

Molecular Formula
C16H34S
SMILES
CC(C)(C)CCCCCCCCCCCCS
InChI
InChI=1S/C16H34S/c1-16(2,3)14-12-10-8-6-4-5-7-9-11-13-15-17/h17H,4-15H2,1-3H3
InChIKey
KZIYAWAYDPPPIU-UHFFFAOYSA-N
Compound name
13,13-dimethyltetradecane-1-thiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

61
Patents

258.23813 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.24541 170.3
[M+Na]+ 281.22735 179.0
[M+NH4]+ 276.27195 178.2
[M+K]+ 297.20129 168.8
[M-H]- 257.23085 170.2
[M+Na-2H]- 279.21280 171.8
[M]+ 258.23758 172.0
[M]- 258.23868 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe