CID 170239

Linalyl mercaptan

Structural Information

Molecular Formula

C₁₀H₁₈S

SMILES

CC(=CCCC(C)(C=C)S)C

InChI

InChI=1S/C10H18S/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3

InChIKey

PJZSIZBTDLXGEN-UHFFFAOYSA-N

Compound name

3,7-dimethylocta-1,6-diene-3-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 170.11292 Da
Monoisotopic Mass: 3.7
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]+	171.12020	144.0
[M+Na]+	193.10214	153.6
[M+NH4]+	188.14674	152.2
[M+K]+	209.07608	145.5
[M-H]-	169.10564	143.5
[M+Na-2H]-	191.08759	146.4
[M]+	170.11237	145.7
[M]-	170.11347	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe