CID 16665

4-methyloctane

Structural Information

Molecular Formula

C₉H₂₀

SMILES

CCCCC(C)CCC

InChI

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

InChIKey

DOGIHOCMZJUJNR-UHFFFAOYSA-N

Compound name

4-methyloctane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 3577
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]+	129.16378	131.5
[M+Na]+	151.14572	142.2
[M+NH4]+	146.19032	140.4
[M+K]+	167.11966	135.4
[M-H]-	127.14922	132.0
[M+Na-2H]-	149.13117	135.7
[M]+	128.15595	133.1
[M]-	128.15705	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe