CID 12487640

Ethyl 5-oxoheptanoate

Structural Information

Molecular Formula
C9H16O3
SMILES
CCC(=O)CCCC(=O)OCC
InChI
InChI=1S/C9H16O3/c1-3-8(10)6-5-7-9(11)12-4-2/h3-7H2,1-2H3
InChIKey
WLXRVSJEIILBSD-UHFFFAOYSA-N
Compound name
ethyl 5-oxoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

172.10994 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 139.2
[M+Na]+ 195.099158 145.4
[M-H]- 171.102664 139.2
[M+NH4]+ 190.143763 159.6
[M+K]+ 211.073098 145.6
[M+H-H2O]+ 155.107200 134.2
[M+HCOO]- 217.108141 161.2
[M+CH3COO]- 231.123791 181.4
[M+Na-2H]- 193.084606 142.3
[M]+ 172.10939142 143.3
[M]- 172.11048858 143.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe