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]+ 219.101576 154.1
[M+Na]+ 241.083518 158.9
[M-H]- 217.087024 155.7
[M+NH4]+ 236.128123 171.6
[M+K]+ 257.057458 160.3
[M+H-H2O]+ 201.091560 144.2
[M+HCOO]- 263.092501 165.3
[M+CH3COO]- 277.108151 164.5
[M+Na-2H]- 239.068966 165.8
[M]+ 218.09375142 164.8
[M]- 218.09484858 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.