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]+ 231.137956 155.8
[M+Na]+ 253.119898 162.0
[M-H]- 229.123404 160.4
[M+NH4]+ 248.164503 179.9
[M+K]+ 269.093838 158.0
[M+H-H2O]+ 213.127940 150.9
[M+HCOO]- 275.128881 174.8
[M+CH3COO]- 289.144531 167.8
[M+Na-2H]- 251.105346 157.8
[M]+ 230.13013142 153.7
[M]- 230.13122858 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.