CID 525403

Isopropyl n-butyl disulphide

Structural Information

Molecular Formula

C₇H₁₆S₂

SMILES

CCCCSSC(C)C

InChI

InChI=1S/C7H16S2/c1-4-5-6-8-9-7(2)3/h7H,4-6H2,1-3H3

InChIKey

HODYAASMHKKQBS-UHFFFAOYSA-N

Compound name

1-(propan-2-yldisulfanyl)butane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 164.06934 Da
Monoisotopic Mass: 3.0
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]+	165.07662	133.0
[M+Na]+	187.05856	139.4
[M-H]-	163.06206	133.1
[M+NH4]+	182.10316	154.4
[M+K]+	203.03250	136.9
[M+H-H2O]+	147.06660	127.8
[M+HCOO]-	209.06754	143.8
[M+CH3COO]-	223.08319	180.1
[M+Na-2H]-	185.04401	132.2
[M]+	164.06879	136.6
[M]-	164.06989	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe