CID 13391970

5-methoxy-2,2-dimethyl-5-oxopentanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

174.0892 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.09648 137.0
[M+Na]+ 197.07842 143.6
[M-H]- 173.08192 136.0
[M+NH4]+ 192.12302 156.7
[M+K]+ 213.05236 144.0
[M+H-H2O]+ 157.08646 133.0
[M+HCOO]- 219.08740 156.6
[M+CH3COO]- 233.10305 178.0
[M+Na-2H]- 195.06387 141.0
[M]+ 174.08865 139.8
[M]- 174.08975 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