CID 61926

Methylallyl trisulfide

Structural Information

Molecular Formula

C₄H₈S₃

SMILES

CSSSCC=C

InChI

InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3

InChIKey

JGMPRNFEEAJLAJ-UHFFFAOYSA-N

Compound name

3-(methyltrisulfanyl)prop-1-ene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 12
References: 1058
Patents: 151.97882 Da
Monoisotopic Mass: 2.0
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]+	152.986096	124.8
[M+Na]+	174.968038	132.8
[M-H]-	150.971544	124.6
[M+NH4]+	170.012643	146.0
[M+K]+	190.941978	127.7
[M+H-H2O]+	134.976080	119.7
[M+HCOO]-	196.977021	131.4
[M+CH3COO]-	210.992671	175.8
[M+Na-2H]-	172.953486	124.6
[M]+	151.97827142	126.3
[M]-	151.97936858	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe