CID 13537624

6-octene-1-thiol, 3,7-dimethyl-

Structural Information

Molecular Formula

C₁₀H₂₀S

SMILES

CC(CCC=C(C)C)CCS

InChI

InChI=1S/C10H20S/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3

InChIKey

XDLLOALYSPYJEX-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-6-ene-1-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 172.12857 Da
Monoisotopic Mass: 4.2
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]+	173.13585	141.5
[M+Na]+	195.11779	147.0
[M-H]-	171.12129	141.5
[M+NH4]+	190.16239	162.6
[M+K]+	211.09173	145.1
[M+H-H2O]+	155.12583	136.4
[M+HCOO]-	217.12677	156.6
[M+CH3COO]-	231.14242	183.4
[M+Na-2H]-	193.10324	140.6
[M]+	172.12802	144.3
[M]-	172.12912	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe