CID 292852

Undecyl disulfide

Structural Information

Molecular Formula

C₂₂H₄₆S₂

SMILES

CCCCCCCCCCCSSCCCCCCCCCCC

InChI

InChI=1S/C22H46S2/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

InChIKey

BMMUJKMHJWGHJA-UHFFFAOYSA-N

Compound name

1-(undecyldisulfanyl)undecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 227
Patents: 374.3041 Da
Monoisotopic Mass: 11.0
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]+	375.31138	193.9
[M+Na]+	397.29332	194.3
[M-H]-	373.29682	190.9
[M+NH4]+	392.33792	207.1
[M+K]+	413.26726	187.5
[M+H-H2O]+	357.30136	185.8
[M+HCOO]-	419.30230	201.3
[M+CH3COO]-	433.31795	223.0
[M+Na-2H]-	395.27877	187.5
[M]+	374.30355	203.6
[M]-	374.30465	203.6

Literature stripe

literature stripe

Patent stripe

patents stripe