CID 46173282

6-(methylthio)hexanenitrile oxide

Structural Information

Molecular Formula

SMILES

CSCCCCCC#[N+][O-]

InChI

InChI=1S/C7H13NOS/c1-10-7-5-3-2-4-6-8-9/h2-5,7H2,1H3

InChIKey

XSPNTRJDTKNMDO-UHFFFAOYSA-N

Compound name

6-methylsulfanylhexanenitrile oxide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 159.0718 Da
Monoisotopic Mass: 1.1
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]+	160.07908	127.1
[M+Na]+	182.06102	138.2
[M+NH4]+	177.10562	132.7
[M+K]+	198.03496	129.2
[M-H]-	158.06452	121.4
[M+Na-2H]-	180.04647	128.8
[M]+	159.07125	126.6
[M]-	159.07235	126.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.