CID 298878

8-oxo-8-phenyloctanoic acid

Structural Information

Molecular Formula
C14H18O3
SMILES
C1=CC=C(C=C1)C(=O)CCCCCCC(=O)O
InChI
InChI=1S/C14H18O3/c15-13(12-8-4-3-5-9-12)10-6-1-2-7-11-14(16)17/h3-5,8-9H,1-2,6-7,10-11H2,(H,16,17)
InChIKey
UMCSRRHQLAVYRS-UHFFFAOYSA-N
Compound name
8-oxo-8-phenyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

109
Patents

234.1256 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 155.3
[M+Na]+ 257.11482 160.1
[M-H]- 233.11832 156.7
[M+NH4]+ 252.15942 172.0
[M+K]+ 273.08876 157.3
[M+H-H2O]+ 217.12286 148.8
[M+HCOO]- 279.12380 175.8
[M+CH3COO]- 293.13945 189.8
[M+Na-2H]- 255.10027 157.8
[M]+ 234.12505 156.8
[M]- 234.12615 156.8
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