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]+ 205.08592 147.0
[M+Na]+ 227.06786 153.5
[M-H]- 203.07136 151.2
[M+NH4]+ 222.11246 168.3
[M+K]+ 243.04180 154.3
[M+H-H2O]+ 187.07590 140.3
[M+HCOO]- 249.07684 163.4
[M+CH3COO]- 263.09249 159.5
[M+Na-2H]- 225.05331 155.6
[M]+ 204.07809 160.0
[M]- 204.07919 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.