CID 62739717

2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C15H18O2
SMILES
C1CC2CC1CC2(CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C15H18O2/c16-14(17)15(9-11-4-2-1-3-5-11)10-12-6-7-13(15)8-12/h1-5,12-13H,6-10H2,(H,16,17)
InChIKey
DYZTUMNGQVFIMB-UHFFFAOYSA-N
Compound name
2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 155.8
[M+Na]+ 253.11990 162.0
[M-H]- 229.12340 160.4
[M+NH4]+ 248.16450 179.9
[M+K]+ 269.09384 158.0
[M+H-H2O]+ 213.12794 150.9
[M+HCOO]- 275.12888 174.8
[M+CH3COO]- 289.14453 167.8
[M+Na-2H]- 251.10535 157.8
[M]+ 230.13013 153.7
[M]- 230.13123 153.7
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

No patent data available for this compound.