CID 101581577

Schembl21313322

Structural Information

Molecular Formula

C₁₈H₃₆OS

SMILES

CCCCCCCCCCCCSC(C)(C)CC(=O)C

InChI

InChI=1S/C18H36OS/c1-5-6-7-8-9-10-11-12-13-14-15-20-18(3,4)16-17(2)19/h5-16H2,1-4H3

InChIKey

MKOKMEBMDFZFSA-UHFFFAOYSA-N

Compound name

4-dodecylsulfanyl-4-methylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 149
Patents: 300.2487 Da
Monoisotopic Mass: 6.7
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]+	301.25598	180.5
[M+Na]+	323.23792	183.1
[M-H]-	299.24142	179.0
[M+NH4]+	318.28252	196.5
[M+K]+	339.21186	179.4
[M+H-H2O]+	283.24596	174.1
[M+HCOO]-	345.24690	192.9
[M+CH3COO]-	359.26255	209.3
[M+Na-2H]-	321.22337	177.6
[M]+	300.24815	188.0
[M]-	300.24925	188.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe