CID 3033049

Rorifone

Structural Information

Molecular Formula

C₁₁H₂₁NO₂S

SMILES

CS(=O)(=O)CCCCCCCCCC#N

InChI

InChI=1S/C11H21NO2S/c1-15(13,14)11-9-7-5-3-2-4-6-8-10-12/h2-9,11H2,1H3

InChIKey

OKNKACRVIGPQAW-UHFFFAOYSA-N

Compound name

10-methylsulfonyldecanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 18
Patents: 231.1293 Da
Monoisotopic Mass: 2.5
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]+	232.136576	155.4
[M+Na]+	254.118518	163.4
[M-H]-	230.122024	156.5
[M+NH4]+	249.163123	172.6
[M+K]+	270.092458	161.5
[M+H-H2O]+	214.126560	143.7
[M+HCOO]-	276.127501	168.8
[M+CH3COO]-	290.143151	201.2
[M+Na-2H]-	252.103966	157.3
[M]+	231.12875142	156.3
[M]-	231.12984858	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe