CID 76289

S-allyl o-pentyl dithiocarbonate

Structural Information

Molecular Formula

C₉H₁₆OS₂

SMILES

CCCCCOC(=S)SCC=C

InChI

InChI=1S/C9H16OS2/c1-3-5-6-7-10-9(11)12-8-4-2/h4H,2-3,5-8H2,1H3

InChIKey

WTPBLTFCXYTHNZ-UHFFFAOYSA-N

Compound name

O-pentyl prop-2-enylsulfanylmethanethioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 204.06425 Da
Monoisotopic Mass: 4.1
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]+	205.07153	144.1
[M+Na]+	227.05347	150.2
[M-H]-	203.05697	143.8
[M+NH4]+	222.09807	163.8
[M+K]+	243.02741	146.3
[M+H-H2O]+	187.06151	138.5
[M+HCOO]-	249.06245	155.0
[M+CH3COO]-	263.07810	184.7
[M+Na-2H]-	225.03892	142.5
[M]+	204.06370	148.3
[M]-	204.06480	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe