CID 105235

3-methyloct-3-yl acetate

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

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

InChI

InChI=1S/C11H22O2/c1-5-7-8-9-11(4,6-2)13-10(3)12/h5-9H2,1-4H3

InChIKey

PNBFEBGIWFNZLU-UHFFFAOYSA-N

Compound name

3-methyloctan-3-yl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
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]+	187.169266	146.4
[M+Na]+	209.151208	152.3
[M-H]-	185.154714	146.3
[M+NH4]+	204.195813	166.7
[M+K]+	225.125148	152.0
[M+H-H2O]+	169.159250	141.9
[M+HCOO]-	231.160191	166.8
[M+CH3COO]-	245.175841	185.8
[M+Na-2H]-	207.136656	150.4
[M]+	186.16144142	150.7
[M]-	186.16253858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe