CID 13063372

Ethyl 3-oxohept-6-ynoate

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

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

InChI

InChI=1S/C9H12O3/c1-3-5-6-8(10)7-9(11)12-4-2/h1H,4-7H2,2H3

InChIKey

UWUFEVKZEMUCTG-UHFFFAOYSA-N

Compound name

ethyl 3-oxohept-6-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 168.07864 Da
Monoisotopic Mass: 0.8
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]+	169.085916	134.6
[M+Na]+	191.067858	143.3
[M-H]-	167.071364	134.2
[M+NH4]+	186.112463	152.9
[M+K]+	207.041798	142.1
[M+H-H2O]+	151.075900	123.8
[M+HCOO]-	213.076841	151.3
[M+CH3COO]-	227.092491	188.0
[M+Na-2H]-	189.053306	137.4
[M]+	168.07809142	132.5
[M]-	168.07918858	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe