CID 3020218

84912-11-8

Structural Information

Molecular Formula
C9H14O4
SMILES
CC(C(C(=O)C)C(=O)OC)C(=O)C
InChI
InChI=1S/C9H14O4/c1-5(6(2)10)8(7(3)11)9(12)13-4/h5,8H,1-4H3
InChIKey
ICETZAWQGQSRCU-UHFFFAOYSA-N
Compound name
methyl 2-acetyl-3-methyl-4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.0892 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 139.2
[M+Na]+ 209.078418 145.1
[M-H]- 185.081924 139.5
[M+NH4]+ 204.123023 158.7
[M+K]+ 225.052358 146.6
[M+H-H2O]+ 169.086460 134.5
[M+HCOO]- 231.087401 158.8
[M+CH3COO]- 245.103051 185.3
[M+Na-2H]- 207.063866 138.8
[M]+ 186.08865142 142.2
[M]- 186.08974858 142.2
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

No patent data available for this compound.