CID 70246

8-oxooctanoic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
C(CCCC(=O)O)CCC=O
InChI
InChI=1S/C8H14O3/c9-7-5-3-1-2-4-6-8(10)11/h7H,1-6H2,(H,10,11)
InChIKey
UEXYJHLCLUYOFA-UHFFFAOYSA-N
Compound name
8-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

333
Patents

158.0943 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 135.0
[M+Na]+ 181.08352 141.3
[M-H]- 157.08702 133.5
[M+NH4]+ 176.12812 155.1
[M+K]+ 197.05746 140.2
[M+H-H2O]+ 141.09156 130.2
[M+HCOO]- 203.09250 156.7
[M+CH3COO]- 217.10815 175.5
[M+Na-2H]- 179.06897 139.3
[M]+ 158.09375 137.4
[M]- 158.09485 137.4
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