CID 522458

Butyl propyl disulfide

Structural Information

Molecular Formula

C₇H₁₆S₂

SMILES

CCCCSSCCC

InChI

InChI=1S/C7H16S2/c1-3-5-7-9-8-6-4-2/h3-7H2,1-2H3

InChIKey

VITWKRWSBFUVDT-UHFFFAOYSA-N

Compound name

1-(propyldisulfanyl)butane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 94
Patents: 164.06934 Da
Monoisotopic Mass: 3.1
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]+	165.07662	132.4
[M+Na]+	187.05856	139.2
[M-H]-	163.06206	132.5
[M+NH4]+	182.10316	153.9
[M+K]+	203.03250	136.2
[M+H-H2O]+	147.06660	127.2
[M+HCOO]-	209.06754	144.4
[M+CH3COO]-	223.08319	179.4
[M+Na-2H]-	185.04401	132.7
[M]+	164.06879	136.7
[M]-	164.06989	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe