CID 284760

2-ethylhexyl sulfide

Structural Information

Molecular Formula
C16H34S
SMILES
CCCCC(CC)CSCC(CC)CCCC
InChI
InChI=1S/C16H34S/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKey
UGASTCGQAJBUOO-UHFFFAOYSA-N
Compound name
3-(2-ethylhexylsulfanylmethyl)heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

258.23813 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.24541 169.0
[M+Na]+ 281.22735 177.2
[M+NH4]+ 276.27195 176.9
[M+K]+ 297.20129 167.6
[M-H]- 257.23085 169.1
[M+Na-2H]- 279.21280 170.0
[M]+ 258.23758 170.6
[M]- 258.23868 170.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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