CID 538758

1522-34-5

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

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

InChI

InChI=1S/C10H18O3/c1-5-13-10(12)9(8(4)11)6-7(2)3/h7,9H,5-6H2,1-4H3

InChIKey

ZGULNKYAODXSCS-UHFFFAOYSA-N

Compound name

ethyl 2-acetyl-4-methylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 186.1256 Da
Monoisotopic Mass: 2.1
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]+	187.132876	143.6
[M+Na]+	209.114818	149.0
[M-H]-	185.118324	143.6
[M+NH4]+	204.159423	163.4
[M+K]+	225.088758	149.8
[M+H-H2O]+	169.122860	138.7
[M+HCOO]-	231.123801	163.3
[M+CH3COO]-	245.139451	186.2
[M+Na-2H]-	207.100266	143.7
[M]+	186.12505142	146.8
[M]-	186.12614858	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe