CID 12617778

4-phenylbicyclo[2.2.2]octane-1-carboxylic acid

Structural Information

Molecular Formula
C15H18O2
SMILES
C1CC2(CCC1(CC2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C15H18O2/c16-13(17)15-9-6-14(7-10-15,8-11-15)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,17)
InChIKey
SQHNZAVLCQLHKE-UHFFFAOYSA-N
Compound name
4-phenylbicyclo[2.2.2]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

230.13068 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.137956 154.4
[M+Na]+ 253.119898 158.2
[M-H]- 229.123404 152.8
[M+NH4]+ 248.164503 179.2
[M+K]+ 269.093838 154.1
[M+H-H2O]+ 213.127940 147.7
[M+HCOO]- 275.128881 163.9
[M+CH3COO]- 289.144531 163.7
[M+Na-2H]- 251.105346 165.4
[M]+ 230.13013142 153.1
[M]- 230.13122858 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe