CID 3006752

Ethyl 2,4-dioxooct-7-enoate

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

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

InChI

InChI=1S/C10H14O4/c1-3-5-6-8(11)7-9(12)10(13)14-4-2/h3H,1,4-7H2,2H3

InChIKey

CMFMCOJHCANHSC-UHFFFAOYSA-N

Compound name

ethyl 2,4-dioxooct-7-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 198.0892 Da
Monoisotopic Mass: 1.3
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]+	199.09648	143.1
[M+Na]+	221.07842	149.2
[M-H]-	197.08192	143.0
[M+NH4]+	216.12302	162.1
[M+K]+	237.05236	148.8
[M+H-H2O]+	181.08646	138.0
[M+HCOO]-	243.08740	164.4
[M+CH3COO]-	257.10305	185.4
[M+Na-2H]-	219.06387	144.6
[M]+	198.08865	147.0
[M]-	198.08975	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.