CID 89668

Methyl 3-oxooctanoate

Structural Information

Molecular Formula
C9H16O3
SMILES
CCCCCC(=O)CC(=O)OC
InChI
InChI=1S/C9H16O3/c1-3-4-5-6-8(10)7-9(11)12-2/h3-7H2,1-2H3
InChIKey
YKLCWZMIZHQGFV-UHFFFAOYSA-N
Compound name
methyl 3-oxooctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

172.10994 Da
Monoisotopic Mass

1.9
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

literature stripe

Patent stripe

patents stripe