CID 82395

Ethyl 4-oxobutanoate

Structural Information

Molecular Formula
C6H10O3
SMILES
CCOC(=O)CCC=O
InChI
InChI=1S/C6H10O3/c1-2-9-6(8)4-3-5-7/h5H,2-4H2,1H3
InChIKey
QFMPHCGACBODIJ-UHFFFAOYSA-N
Compound name
ethyl 4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

739
Patents

130.06299 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.070266 124.8
[M+Na]+ 153.052208 132.5
[M-H]- 129.055714 125.3
[M+NH4]+ 148.096813 147.0
[M+K]+ 169.026148 133.0
[M+H-H2O]+ 113.060250 120.4
[M+HCOO]- 175.061191 148.9
[M+CH3COO]- 189.076841 171.4
[M+Na-2H]- 151.037656 130.9
[M]+ 130.06244142 128.4
[M]- 130.06353858 128.4
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