CID 67600

2-oxooctanoic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
CCCCCCC(=O)C(=O)O
InChI
InChI=1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
InChIKey
GPPUPQFYDYLTIY-UHFFFAOYSA-N
Compound name
2-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

2312
Patents

158.0943 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 135.3
[M+Na]+ 181.08352 141.3
[M-H]- 157.08702 133.9
[M+NH4]+ 176.12812 155.4
[M+K]+ 197.05746 140.8
[M+H-H2O]+ 141.09156 130.6
[M+HCOO]- 203.09250 156.0
[M+CH3COO]- 217.10815 176.3
[M+Na-2H]- 179.06897 138.3
[M]+ 158.09375 137.0
[M]- 158.09485 137.0
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