CID 543021

Ethyl 4-oxopent-2-ynoate

Structural Information

Molecular Formula

C₇H₈O₃

SMILES

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

InChI

InChI=1S/C7H8O3/c1-3-10-7(9)5-4-6(2)8/h3H2,1-2H3

InChIKey

NGLHQHAKQILQGD-UHFFFAOYSA-N

Compound name

ethyl 4-oxopent-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 30
Patents: 140.04735 Da
Monoisotopic Mass: 1.0
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]+	141.05463	127.7
[M+Na]+	163.03657	137.3
[M+NH4]+	158.08117	131.0
[M+K]+	179.01051	130.4
[M-H]-	139.04007	118.2
[M+Na-2H]-	161.02202	128.0
[M]+	140.04680	125.3
[M]-	140.04790	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe