CID 165667566

2731009-06-4

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]+ 205.085916 144.5
[M+Na]+ 227.067858 150.7
[M-H]- 203.071364 148.6
[M+NH4]+ 222.112463 164.1
[M+K]+ 243.041798 152.0
[M+H-H2O]+ 187.075900 137.6
[M+HCOO]- 249.076841 161.0
[M+CH3COO]- 263.092491 157.1
[M+Na-2H]- 225.053306 151.8
[M]+ 204.07809142 157.6
[M]- 204.07918858 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.