CID 247666

17605-06-0

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

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

InChI

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

InChIKey

BKXPKNYXXNYCBX-UHFFFAOYSA-N

Compound name

ethyl 3-oxohept-6-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 118
Patents: 170.0943 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]+	171.101576	137.4
[M+Na]+	193.083518	143.9
[M-H]-	169.087024	137.5
[M+NH4]+	188.128123	157.8
[M+K]+	209.057458	143.5
[M+H-H2O]+	153.091560	132.6
[M+HCOO]-	215.092501	159.7
[M+CH3COO]-	229.108151	180.4
[M+Na-2H]-	191.068966	140.6
[M]+	170.09375142	140.8
[M]-	170.09484858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe