CID 165846081

5-phenyl-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid

Structural Information

Molecular Formula
C13H14O3
SMILES
C1C2(CC1(COC2)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C13H14O3/c14-11(15)13-6-12(7-13,8-16-9-13)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)
InChIKey
KJVAYMXKGIDXBK-UHFFFAOYSA-N
Compound name
5-phenyl-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.0943 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 154.1
[M+Na]+ 241.08352 158.9
[M-H]- 217.08702 155.7
[M+NH4]+ 236.12812 171.6
[M+K]+ 257.05746 160.3
[M+H-H2O]+ 201.09156 144.2
[M+HCOO]- 263.09250 165.3
[M+CH3COO]- 277.10815 164.5
[M+Na-2H]- 239.06897 165.8
[M]+ 218.09375 164.8
[M]- 218.09485 164.8
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.