CID 93987

9-methylthiononanenitrile

Structural Information

Molecular Formula

C₁₀H₁₉NS

SMILES

CSCCCCCCCCC#N

InChI

InChI=1S/C10H19NS/c1-12-10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3

InChIKey

KQKRRHTVZQEXBX-UHFFFAOYSA-N

Compound name

9-methylsulfanylnonanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 185.12383 Da
Monoisotopic Mass: 3.3
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]+	186.131106	140.9
[M+Na]+	208.113048	148.9
[M-H]-	184.116554	142.1
[M+NH4]+	203.157653	160.0
[M+K]+	224.086988	147.1
[M+H-H2O]+	168.121090	129.4
[M+HCOO]-	230.122031	155.3
[M+CH3COO]-	244.137681	196.4
[M+Na-2H]-	206.098496	143.1
[M]+	185.12328142	140.8
[M]-	185.12437858	140.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.