CID 88718101

Ethyl 2,2-dimethyl-5-oxopentanoate

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

CCOC(=O)C(C)(C)CCC=O

InChI

InChI=1S/C9H16O3/c1-4-12-8(11)9(2,3)6-5-7-10/h7H,4-6H2,1-3H3

InChIKey

FZACYSZUKWAPOU-UHFFFAOYSA-N

Compound name

ethyl 2,2-dimethyl-5-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 172.10994 Da
Monoisotopic Mass: 1.1
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]+	173.11722	138.3
[M+Na]+	195.09916	145.2
[M-H]-	171.10266	138.6
[M+NH4]+	190.14376	159.0
[M+K]+	211.07310	145.3
[M+H-H2O]+	155.10720	134.0
[M+HCOO]-	217.10814	159.8
[M+CH3COO]-	231.12379	180.8
[M+Na-2H]-	193.08461	143.5
[M]+	172.10939	142.6
[M]-	172.11049	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe