CID 132372755

4-phenylbicyclo[2.1.1]hexane-1-carboxylic acid

Structural Information

Molecular Formula
C13H14O2
SMILES
C1CC2(CC1(C2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C13H14O2/c14-11(15)13-7-6-12(8-13,9-13)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)
InChIKey
BYDRCVXIQZGOAB-UHFFFAOYSA-N
Compound name
4-phenylbicyclo[2.1.1]hexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

202.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.10666 153.2
[M+Na]+ 225.08860 159.4
[M-H]- 201.09210 156.7
[M+NH4]+ 220.13320 175.8
[M+K]+ 241.06254 158.2
[M+H-H2O]+ 185.09664 145.9
[M+HCOO]- 247.09758 169.9
[M+CH3COO]- 261.11323 165.1
[M+Na-2H]- 223.07405 160.0
[M]+ 202.09883 164.5
[M]- 202.09993 164.5
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