CID 547897

5-methoxy-3,3-dimethyl-5-oxopentanoic acid

Structural Information

Molecular Formula
C8H14O4
SMILES
CC(C)(CC(=O)O)CC(=O)OC
InChI
InChI=1S/C8H14O4/c1-8(2,4-6(9)10)5-7(11)12-3/h4-5H2,1-3H3,(H,9,10)
InChIKey
NXCIJRYHLFBLML-UHFFFAOYSA-N
Compound name
5-methoxy-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

174.0892 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.09648 137.8
[M+Na]+ 197.07842 145.7
[M+NH4]+ 192.12302 143.2
[M+K]+ 213.05236 143.4
[M-H]- 173.08192 134.2
[M+Na-2H]- 195.06387 138.9
[M]+ 174.08865 137.5
[M]- 174.08975 137.5
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