CID 5282979

5-oxo-heptanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

144.07864 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 130.6
[M+Na]+ 167.06786 137.1
[M-H]- 143.07136 129.4
[M+NH4]+ 162.11246 151.3
[M+K]+ 183.04180 136.8
[M+H-H2O]+ 127.07590 126.1
[M+HCOO]- 189.07684 151.7
[M+CH3COO]- 203.09249 173.3
[M+Na-2H]- 165.05331 134.1
[M]+ 144.07809 132.0
[M]- 144.07919 132.0
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