CID 12939651

5-methyl-2-oxohexanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

350
Patents

144.07864 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 130.5
[M+Na]+ 167.06786 136.8
[M-H]- 143.07136 129.5
[M+NH4]+ 162.11246 151.2
[M+K]+ 183.04180 137.0
[M+H-H2O]+ 127.07590 126.2
[M+HCOO]- 189.07684 150.7
[M+CH3COO]- 203.09249 174.2
[M+Na-2H]- 165.05331 132.9
[M]+ 144.07809 131.3
[M]- 144.07919 131.3
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