CID 155943264

4-phenyl-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid

Structural Information

Molecular Formula
C12H12O3
SMILES
C1C2(CC1(OC2)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C12H12O3/c13-10(14)12-6-11(7-12,8-15-12)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)
InChIKey
IQUQCYAIOMKYMU-UHFFFAOYSA-N
Compound name
4-phenyl-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.07864 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 147.0
[M+Na]+ 227.067858 153.5
[M-H]- 203.071364 151.2
[M+NH4]+ 222.112463 168.3
[M+K]+ 243.041798 154.3
[M+H-H2O]+ 187.075900 140.3
[M+HCOO]- 249.076841 163.4
[M+CH3COO]- 263.092491 159.5
[M+Na-2H]- 225.053306 155.6
[M]+ 204.07809142 160.0
[M]- 204.07918858 160.0
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.