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 141.7
[M+Na]+ 211.09408 147.9
[M-H]- 187.09758 140.6
[M+NH4]+ 206.13868 160.8
[M+K]+ 227.06802 148.0
[M+H-H2O]+ 171.10212 137.5
[M+HCOO]- 233.10306 160.9
[M+CH3COO]- 247.11871 181.0
[M+Na-2H]- 209.07953 145.2
[M]+ 188.10431 144.9
[M]- 188.10541 144.9
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