CID 62434

Allyl methyl disulfide

Structural Information

Molecular Formula

C₄H₈S₂

SMILES

CSSCC=C

InChI

InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3

InChIKey

XNZOTQPMYMCTBZ-UHFFFAOYSA-N

Compound name

3-(methyldisulfanyl)prop-1-ene

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 15
References: 680
Patents: 120.006744 Da
Monoisotopic Mass: 1.6
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]+	121.014020	118.9
[M+Na]+	142.995962	127.2
[M-H]-	118.999468	119.6
[M+NH4]+	138.040567	142.0
[M+K]+	158.969902	124.4
[M+H-H2O]+	103.004004	114.4
[M+HCOO]-	165.004945	131.9
[M+CH3COO]-	179.020595	169.6
[M+Na-2H]-	140.981410	120.5
[M]+	120.00619542	121.4
[M]-	120.00729258	121.4

Literature stripe

literature stripe

Patent stripe

patents stripe