CID 44670

Ethyl 2-acetyl-3-oxohexanoate

Structural Information

Molecular Formula
C10H16O4
SMILES
CCCC(=O)C(C(=O)C)C(=O)OCC
InChI
InChI=1S/C10H16O4/c1-4-6-8(12)9(7(3)11)10(13)14-5-2/h9H,4-6H2,1-3H3
InChIKey
ADNFJNFZZOQJKK-UHFFFAOYSA-N
Compound name
ethyl 2-acetyl-3-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

200.10486 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.11214 144.6
[M+Na]+ 223.09408 150.2
[M-H]- 199.09758 144.6
[M+NH4]+ 218.13868 163.6
[M+K]+ 239.06802 151.0
[M+H-H2O]+ 183.10212 139.6
[M+HCOO]- 245.10306 164.8
[M+CH3COO]- 259.11871 187.3
[M+Na-2H]- 221.07953 144.8
[M]+ 200.10431 148.5
[M]- 200.10541 148.5
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