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

27
Patents

230.13068 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.13796 154.4
[M+Na]+ 253.11990 158.2
[M-H]- 229.12340 152.8
[M+NH4]+ 248.16450 179.2
[M+K]+ 269.09384 154.1
[M+H-H2O]+ 213.12794 147.7
[M+HCOO]- 275.12888 163.9
[M+CH3COO]- 289.14453 163.7
[M+Na-2H]- 251.10535 165.4
[M]+ 230.13013 153.1
[M]- 230.13123 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