CID 82493

3-methyl-1-isobutylbutyl acetate

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CC(C)CC(CC(C)C)OC(=O)C

InChI

InChI=1S/C11H22O2/c1-8(2)6-11(7-9(3)4)13-10(5)12/h8-9,11H,6-7H2,1-5H3

InChIKey

XLJDNKNPKUBQMX-UHFFFAOYSA-N

Compound name

2,6-dimethylheptan-4-yl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 201
Patents: 186.16199 Da
Monoisotopic Mass: 3.6
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]+	187.16927	147.1
[M+Na]+	209.15121	151.9
[M-H]-	185.15471	147.0
[M+NH4]+	204.19581	167.1
[M+K]+	225.12515	152.6
[M+H-H2O]+	169.15925	142.2
[M+HCOO]-	231.16019	166.1
[M+CH3COO]-	245.17584	188.2
[M+Na-2H]-	207.13666	146.6
[M]+	186.16144	149.9
[M]-	186.16254	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe