CID 840175

3,3-dimethyl-4-oxopentanoic acid

Structural Information

Molecular Formula
C7H12O3
SMILES
CC(=O)C(C)(C)CC(=O)O
InChI
InChI=1S/C7H12O3/c1-5(8)7(2,3)4-6(9)10/h4H2,1-3H3,(H,9,10)
InChIKey
VPFSRPKZLWVLPX-UHFFFAOYSA-N
Compound name
3,3-dimethyl-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

144.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.085916 129.2
[M+Na]+ 167.067858 136.2
[M-H]- 143.071364 128.5
[M+NH4]+ 162.112463 150.1
[M+K]+ 183.041798 136.4
[M+H-H2O]+ 127.075900 125.6
[M+HCOO]- 189.076841 148.9
[M+CH3COO]- 203.092491 173.6
[M+Na-2H]- 165.053306 133.7
[M]+ 144.07809142 130.2
[M]- 144.07918858 130.2
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