CID 176691

Octane, trimethyl-

Structural Information

Molecular Formula

C₁₁H₂₄

SMILES

CCCCCCCC(C)(C)C

InChI

InChI=1S/C11H24/c1-5-6-7-8-9-10-11(2,3)4/h5-10H2,1-4H3

InChIKey

WDSBVMLUILIJOW-UHFFFAOYSA-N

Compound name

2,2-dimethylnonane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 727
Patents: 156.1878 Da
Monoisotopic Mass: 5.7
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]+	157.195076	141.5
[M+Na]+	179.177018	147.3
[M-H]-	155.180524	141.4
[M+NH4]+	174.221623	163.2
[M+K]+	195.150958	146.3
[M+H-H2O]+	139.185060	137.2
[M+HCOO]-	201.186001	162.2
[M+CH3COO]-	215.201651	182.3
[M+Na-2H]-	177.162466	146.7
[M]+	156.18725142	144.2
[M]-	156.18834858	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe