CID 55269900

Ethyl 2-oxohept-6-enoate

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CCOC(=O)C(=O)CCCC=C

InChI

InChI=1S/C9H14O3/c1-3-5-6-7-8(10)9(11)12-4-2/h3H,1,4-7H2,2H3

InChIKey

CFEWOHAJKIOZOZ-UHFFFAOYSA-N

Compound name

ethyl 2-oxohept-6-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 170.0943 Da
Monoisotopic Mass: 1.8
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]+	171.10158	137.4
[M+Na]+	193.08352	143.9
[M-H]-	169.08702	137.5
[M+NH4]+	188.12812	157.8
[M+K]+	209.05746	143.5
[M+H-H2O]+	153.09156	132.6
[M+HCOO]-	215.09250	159.7
[M+CH3COO]-	229.10815	180.4
[M+Na-2H]-	191.06897	140.6
[M]+	170.09375	140.8
[M]-	170.09485	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe