CID 171855190

Chebi:231720

Structural Information

Molecular Formula
C7H12O3
SMILES
C[C@H](C(C)C)C(=O)C(=O)O
InChI
InChI=1S/C7H12O3/c1-4(2)5(3)6(8)7(9)10/h4-5H,1-3H3,(H,9,10)/t5-/m1/s1
InChIKey
LJVGNAAEAOXGRU-RXMQYKEDSA-N
Compound name
(3R)-3,4-dimethyl-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

144.07864 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.085916 130.2
[M+Na]+ 167.067858 136.3
[M-H]- 143.071364 129.3
[M+NH4]+ 162.112463 150.8
[M+K]+ 183.041798 137.0
[M+H-H2O]+ 127.075900 126.0
[M+HCOO]- 189.076841 149.3
[M+CH3COO]- 203.092491 175.2
[M+Na-2H]- 165.053306 131.3
[M]+ 144.07809142 130.3
[M]- 144.07918858 130.3
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

No patent data available for this compound.