CID 54204943

Schembl12231695

Structural Information

Molecular Formula

C₁₂H₂₆O

SMILES

CCOCCCCCCCC(C)C

InChI

InChI=1S/C12H26O/c1-4-13-11-9-7-5-6-8-10-12(2)3/h12H,4-11H2,1-3H3

InChIKey

UKHTUILMVWIZML-UHFFFAOYSA-N

Compound name

1-ethoxy-8-methylnonane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 186.19836 Da
Monoisotopic Mass: 4.7
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]+	187.205636	150.1
[M+Na]+	209.187578	154.7
[M-H]-	185.191084	149.4
[M+NH4]+	204.232183	170.2
[M+K]+	225.161518	153.9
[M+H-H2O]+	169.195620	144.7
[M+HCOO]-	231.196561	171.2
[M+CH3COO]-	245.212211	188.3
[M+Na-2H]-	207.173026	152.7
[M]+	186.19781142	154.5
[M]-	186.19890858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe