CID 13531593

5-ethoxy-3,3-dimethyl-5-oxopentanoic acid

Structural Information

Molecular Formula
C9H16O4
SMILES
CCOC(=O)CC(C)(C)CC(=O)O
InChI
InChI=1S/C9H16O4/c1-4-13-8(12)6-9(2,3)5-7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKey
ZBSFYDGELQITDN-UHFFFAOYSA-N
Compound name
5-ethoxy-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

188.10486 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.11214 142.2
[M+Na]+ 211.09408 149.8
[M+NH4]+ 206.13868 147.4
[M+K]+ 227.06802 147.3
[M-H]- 187.09758 138.5
[M+Na-2H]- 209.07953 143.0
[M]+ 188.10431 141.8
[M]- 188.10541 141.8
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