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]+ 201.112136 144.6
[M+Na]+ 223.094078 150.2
[M-H]- 199.097584 144.6
[M+NH4]+ 218.138683 163.6
[M+K]+ 239.068018 151.0
[M+H-H2O]+ 183.102120 139.6
[M+HCOO]- 245.103061 164.8
[M+CH3COO]- 259.118711 187.3
[M+Na-2H]- 221.079526 144.8
[M]+ 200.10431142 148.5
[M]- 200.10540858 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