CID 169732

7-oxoheptanoic acid

Structural Information

Molecular Formula
C7H12O3
SMILES
C(CCC=O)CCC(=O)O
InChI
InChI=1S/C7H12O3/c8-6-4-2-1-3-5-7(9)10/h6H,1-5H2,(H,9,10)
InChIKey
OOFMTFUTWFAVGC-UHFFFAOYSA-N
Compound name
7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

885
Patents

144.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.085916 130.3
[M+Na]+ 167.067858 137.0
[M-H]- 143.071364 129.1
[M+NH4]+ 162.112463 151.1
[M+K]+ 183.041798 136.3
[M+H-H2O]+ 127.075900 125.8
[M+HCOO]- 189.076841 152.4
[M+CH3COO]- 203.092491 172.5
[M+Na-2H]- 165.053306 135.2
[M]+ 144.07809142 132.4
[M]- 144.07918858 132.4
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