CID 16664

3-methyloctane

Structural Information

Molecular Formula

C₉H₂₀

SMILES

CCCCCC(C)CC

InChI

InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3

InChIKey

SEEOMASXHIJCDV-UHFFFAOYSA-N

Compound name

3-methyloctane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 9663
Patents: 128.1565 Da
Monoisotopic Mass: 4.8
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]+	129.163776	132.7
[M+Na]+	151.145718	138.5
[M-H]-	127.149224	132.7
[M+NH4]+	146.190323	155.2
[M+K]+	167.119658	138.2
[M+H-H2O]+	111.153760	128.2
[M+HCOO]-	173.154701	154.6
[M+CH3COO]-	187.170351	177.4
[M+Na-2H]-	149.131166	137.1
[M]+	128.15595142	134.6
[M]-	128.15704858	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe