CID 89295500

4-(methylthio)butyl thiocyanate

Structural Information

Molecular Formula

C₆H₁₁NS₂

SMILES

CSCCCCSC#N

InChI

InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3

InChIKey

FUCWJZPPDWREHP-UHFFFAOYSA-N

Compound name

4-methylsulfanylbutyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13
Patents: 161.0333 Da
Monoisotopic Mass: 2.3
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]+	162.04058	133.1
[M+Na]+	184.02252	142.6
[M-H]-	160.02602	135.2
[M+NH4]+	179.06712	153.1
[M+K]+	199.99646	140.9
[M+H-H2O]+	144.03056	122.1
[M+HCOO]-	206.03150	143.0
[M+CH3COO]-	220.04715	190.1
[M+Na-2H]-	182.00797	134.6
[M]+	161.03275	132.3
[M]-	161.03385	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe