CID 34537

Ethyl 2-methyl-3-oxohexanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

172.10994 Da
Monoisotopic Mass

1.7
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

No literature data available for this compound.

Patent stripe

patents stripe