CID 12892835

Ethyl 5-methyl-4-oxohexanoate

Structural Information

Molecular Formula
C9H16O3
SMILES
CCOC(=O)CCC(=O)C(C)C
InChI
InChI=1S/C9H16O3/c1-4-12-9(11)6-5-8(10)7(2)3/h7H,4-6H2,1-3H3
InChIKey
CSUUSMNNCCFVEB-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-4-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

172.10994 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 139.1
[M+Na]+ 195.09916 145.2
[M-H]- 171.10266 139.3
[M+NH4]+ 190.14376 159.5
[M+K]+ 211.07310 145.8
[M+H-H2O]+ 155.10720 134.3
[M+HCOO]- 217.10814 160.2
[M+CH3COO]- 231.12379 182.2
[M+Na-2H]- 193.08461 141.0
[M]+ 172.10939 142.6
[M]- 172.11049 142.6
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