CID 207333

29676-50-4

Structural Information

Molecular Formula

C₂₁H₄₅S

SMILES

CCCCCCCCCCCCCCCCCC[S+](C)CC

InChI

InChI=1S/C21H45S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)5-2/h4-21H2,1-3H3/q+1

InChIKey

GKCTWOKOPGPJDG-UHFFFAOYSA-N

Compound name

ethyl-methyl-octadecylsulfanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 329.3242 Da
Monoisotopic Mass: 10.1
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]+	330.33148	190.7
[M+Na]+	352.31342	191.5
[M-H]-	328.31692	188.7
[M+NH4]+	347.35802	205.4
[M+K]+	368.28736	181.6
[M+H-H2O]+	312.32146	186.1
[M+HCOO]-	374.32240	202.9
[M+CH3COO]-	388.33805	210.6
[M+Na-2H]-	350.29887	187.6
[M]+	329.32365	197.5
[M]-	329.32475	197.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe