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

47
Patents

172.10994 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 139.2
[M+Na]+ 195.09916 145.4
[M-H]- 171.10266 139.2
[M+NH4]+ 190.14376 159.6
[M+K]+ 211.07310 145.6
[M+H-H2O]+ 155.10720 134.2
[M+HCOO]- 217.10814 161.2
[M+CH3COO]- 231.12379 181.4
[M+Na-2H]- 193.08461 142.3
[M]+ 172.10939 143.3
[M]- 172.11049 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