CID 11137279

Ethyl 5-oxopentanoate

Structural Information

Molecular Formula
C7H12O3
SMILES
CCOC(=O)CCCC=O
InChI
InChI=1S/C7H12O3/c1-2-10-7(9)5-3-4-6-8/h6H,2-5H2,1H3
InChIKey
WUPBOSISFPJABC-UHFFFAOYSA-N
Compound name
ethyl 5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

168
Patents

144.07864 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 129.6
[M+Na]+ 167.06786 136.8
[M-H]- 143.07136 129.8
[M+NH4]+ 162.11246 151.2
[M+K]+ 183.04180 137.0
[M+H-H2O]+ 127.07590 124.9
[M+HCOO]- 189.07684 153.2
[M+CH3COO]- 203.09249 174.5
[M+Na-2H]- 165.05331 135.0
[M]+ 144.07809 133.5
[M]- 144.07919 133.5
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