CID 3017783

Ethyl 3,5,5-trimethylhexanoate

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CCOC(=O)CC(C)CC(C)(C)C

InChI

InChI=1S/C11H22O2/c1-6-13-10(12)7-9(2)8-11(3,4)5/h9H,6-8H2,1-5H3

InChIKey

NMZMQQBBZRGLPJ-UHFFFAOYSA-N

Compound name

ethyl 3,5,5-trimethylhexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 147
Patents: 186.16199 Da
Monoisotopic Mass: 3.5
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	146.0
[M+Na]+	209.15121	154.8
[M+NH4]+	204.19581	152.8
[M+K]+	225.12515	150.5
[M-H]-	185.15471	144.2
[M+Na-2H]-	207.13666	148.1
[M]+	186.16144	146.6
[M]-	186.16254	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe