CID 2828152

4-methyl-5-oxohexanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

144.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 131.2
[M+Na]+ 167.06786 139.7
[M+NH4]+ 162.11246 137.5
[M+K]+ 183.04180 136.7
[M-H]- 143.07136 128.6
[M+Na-2H]- 165.05331 132.8
[M]+ 144.07809 131.2
[M]- 144.07919 131.2
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