CID 20381861

5-(methylthio)-2-[(methylthio)methyl]-2-pentenal

Structural Information

Molecular Formula

C₈H₁₄OS₂

SMILES

CSCC/C=C(/CSC)\C=O

InChI

InChI=1S/C8H14OS2/c1-10-5-3-4-8(6-9)7-11-2/h4,6H,3,5,7H2,1-2H3/b8-4+

InChIKey

VVZWQNGEMWJSTM-XBXARRHUSA-N

Compound name

(E)-5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 127
Patents: 190.04861 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]+	191.05589	139.7
[M+Na]+	213.03783	146.2
[M-H]-	189.04133	139.6
[M+NH4]+	208.08243	159.9
[M+K]+	229.01177	142.5
[M+H-H2O]+	173.04587	134.3
[M+HCOO]-	235.04681	150.8
[M+CH3COO]-	249.06246	182.4
[M+Na-2H]-	211.02328	138.5
[M]+	190.04806	143.6
[M]-	190.04916	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe