CID 238498

Ethyl 3-oxohexanoate

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CCCC(=O)CC(=O)OCC

InChI

InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3

InChIKey

KQWWVLVLVYYYDT-UHFFFAOYSA-N

Compound name

ethyl 3-oxohexanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3
References: 2436
Patents: 158.0943 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]+	159.10158	134.5
[M+Na]+	181.08352	141.1
[M-H]-	157.08702	134.7
[M+NH4]+	176.12812	155.5
[M+K]+	197.05746	141.5
[M+H-H2O]+	141.09156	129.7
[M+HCOO]-	203.09250	156.8
[M+CH3COO]-	217.10815	178.3
[M+Na-2H]-	179.06897	138.1
[M]+	158.09375	138.2
[M]-	158.09485	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe