CID 13493241

5-methoxy-4,4-dimethyl-5-oxopentanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

188
Patents

174.0892 Da
Monoisotopic Mass

1.0
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

literature stripe

Patent stripe

patents stripe