CID 12310758

503-53-7

Structural Information

Molecular Formula
C7H12O3
SMILES
CC(C)(CCC(=O)O)C=O
InChI
InChI=1S/C7H12O3/c1-7(2,5-8)4-3-6(9)10/h5H,3-4H2,1-2H3,(H,9,10)
InChIKey
LIGPUSYDSVJBCU-UHFFFAOYSA-N
Compound name
4,4-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

144.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.085916 129.7
[M+Na]+ 167.067858 136.9
[M-H]- 143.071364 128.8
[M+NH4]+ 162.112463 150.6
[M+K]+ 183.041798 136.6
[M+H-H2O]+ 127.075900 126.0
[M+HCOO]- 189.076841 150.3
[M+CH3COO]- 203.092491 172.7
[M+Na-2H]- 165.053306 135.4
[M]+ 144.07809142 131.4
[M]- 144.07918858 131.4
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