CID 16684068

56237-73-1

Structural Information

Molecular Formula

C₈H₁₅AlO₃

SMILES

CCCCC(CC)C(=O)O[Al]=O

InChI

InChI=1S/C8H16O2.Al.O/c1-3-5-6-7(4-2)8(9)10;;/h7H,3-6H2,1-2H3,(H,9,10);;/q;+1;/p-1

InChIKey

MWWSKDRLCHIBAF-UHFFFAOYSA-M

Compound name

oxoalumanyl 2-ethylhexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 186.08366 Da
Monoisotopic Mass: None
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]+	187.09094	140.7
[M+Na]+	209.07288	146.9
[M-H]-	185.07638	140.6
[M+NH4]+	204.11748	161.1
[M+K]+	225.04682	147.0
[M+H-H2O]+	169.08092	135.6
[M+HCOO]-	231.08186	162.7
[M+CH3COO]-	245.09751	181.4
[M+Na-2H]-	207.05833	143.7
[M]+	186.08311	144.8
[M]-	186.08421	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe