CID 113342

3-oxoheptanoic acid

Structural Information

Molecular Formula
C7H12O3
SMILES
CCCCC(=O)CC(=O)O
InChI
InChI=1S/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKey
PRRBQHNMYJRHFW-UHFFFAOYSA-N
Compound name
3-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

436
Patents

144.07864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 131.1
[M+Na]+ 167.06786 139.9
[M+NH4]+ 162.11246 137.5
[M+K]+ 183.04180 136.1
[M-H]- 143.07136 128.7
[M+Na-2H]- 165.05331 133.0
[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

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