CID 15667721

Diisoamyl trisulfide

Structural Information

Molecular Formula

C₁₀H₂₂S₃

SMILES

CC(C)CCSSSCCC(C)C

InChI

InChI=1S/C10H22S3/c1-9(2)5-7-11-13-12-8-6-10(3)4/h9-10H,5-8H2,1-4H3

InChIKey

JTXFQKUKJPXFNH-UHFFFAOYSA-N

Compound name

3-methyl-1-(3-methylbutyltrisulfanyl)butane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 61
Patents: 238.08836 Da
Monoisotopic Mass: 4.7
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]+	239.09564	149.9
[M+Na]+	261.07758	154.2
[M-H]-	237.08108	148.5
[M+NH4]+	256.12218	167.6
[M+K]+	277.05152	149.2
[M+H-H2O]+	221.08562	143.6
[M+HCOO]-	283.08656	152.3
[M+CH3COO]-	297.10221	195.2
[M+Na-2H]-	259.06303	145.6
[M]+	238.08781	153.0
[M]-	238.08891	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe