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

114
Patents

174.0892 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.096476 137.0
[M+Na]+ 197.078418 143.6
[M-H]- 173.081924 136.0
[M+NH4]+ 192.123023 156.7
[M+K]+ 213.052358 144.0
[M+H-H2O]+ 157.086460 133.0
[M+HCOO]- 219.087401 156.6
[M+CH3COO]- 233.103051 178.0
[M+Na-2H]- 195.063866 141.0
[M]+ 174.08865142 139.8
[M]- 174.08974858 139.8
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