CID 44824

Heptyl methyl sulfide

Structural Information

Molecular Formula

C₈H₁₈S

SMILES

CCCCCCCSC

InChI

InChI=1S/C8H18S/c1-3-4-5-6-7-8-9-2/h3-8H2,1-2H3

InChIKey

FJDWJOQOEZRIDJ-UHFFFAOYSA-N

Compound name

1-methylsulfanylheptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 265
Patents: 146.11292 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]+	147.12020	133.7
[M+Na]+	169.10214	144.3
[M+NH4]+	164.14674	143.2
[M+K]+	185.07608	134.9
[M-H]-	145.10564	134.7
[M+Na-2H]-	167.08759	137.4
[M]+	146.11237	136.0
[M]-	146.11347	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe