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

36
Patents

140.04735 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 127.1
[M+Na]+ 163.036568 136.7
[M-H]- 139.040074 127.1
[M+NH4]+ 158.081173 146.5
[M+K]+ 179.010508 136.0
[M+H-H2O]+ 123.044610 116.7
[M+HCOO]- 185.045551 144.4
[M+CH3COO]- 199.061201 181.4
[M+Na-2H]- 161.022016 130.8
[M]+ 140.04680142 124.1
[M]- 140.04789858 124.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe