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: 158
Patents: 258.23813 Da
Monoisotopic Mass: 7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	259.24541	169.5
[M+Na]+	281.22735	172.1
[M-H]-	257.23085	168.3
[M+NH4]+	276.27195	187.2
[M+K]+	297.20129	169.2
[M+H-H2O]+	241.23539	163.1
[M+HCOO]-	303.23633	182.5
[M+CH3COO]-	317.25198	202.9
[M+Na-2H]-	279.21280	165.6
[M]+	258.23758	175.4
[M]-	258.23868	175.4

Literature stripe

literature stripe

Patent stripe

patents stripe