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	123.6
[M+Na]+	184.02252	133.1
[M+NH4]+	179.06712	129.6
[M+K]+	199.99646	121.3
[M-H]-	160.02602	117.7
[M+Na-2H]-	182.00797	125.1
[M]+	161.03275	123.3
[M]-	161.03385	123.3

Literature stripe

literature stripe

Patent stripe

patents stripe