CID 165667566

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

Structural Information

Molecular Formula
C12H12O3
SMILES
C1C2CC1(OC2C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C12H12O3/c13-11(14)12-6-9(7-12)10(15-12)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)
InChIKey
ACCFWSYSSAQQEG-UHFFFAOYSA-N
Compound name
3-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

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 144.5
[M+Na]+ 227.06786 150.7
[M-H]- 203.07136 148.6
[M+NH4]+ 222.11246 164.1
[M+K]+ 243.04180 152.0
[M+H-H2O]+ 187.07590 137.6
[M+HCOO]- 249.07684 161.0
[M+CH3COO]- 263.09249 157.1
[M+Na-2H]- 225.05331 151.8
[M]+ 204.07809 157.6
[M]- 204.07919 157.6
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.