CID 525330

Allyl propyl trisulfide

Structural Information

Molecular Formula

C₆H₁₂S₃

SMILES

CCCSSSCC=C

InChI

InChI=1S/C6H12S3/c1-3-5-7-9-8-6-4-2/h3H,1,4-6H2,2H3

InChIKey

IXJMGVJLUBBAQW-UHFFFAOYSA-N

Compound name

1-(prop-2-enyltrisulfanyl)propane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 37
Patents: 180.01012 Da
Monoisotopic Mass: 2.9
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]+	181.01740	132.7
[M+Na]+	202.99934	139.8
[M-H]-	179.00284	132.1
[M+NH4]+	198.04394	152.8
[M+K]+	218.97328	134.3
[M+H-H2O]+	163.00738	127.2
[M+HCOO]-	225.00832	138.8
[M+CH3COO]-	239.02397	181.5
[M+Na-2H]-	200.98479	131.7
[M]+	180.00957	134.9
[M]-	180.01067	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe