CID 165981790

Rac-(1r,4s,5s)-4-(3-fluorophenyl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid

Structural Information

Molecular Formula
C12H11FO3
SMILES
C1[C@@H]2[C@H]([C@]1(CO2)C3=CC(=CC=C3)F)C(=O)O
InChI
InChI=1S/C12H11FO3/c13-8-3-1-2-7(4-8)12-5-9(16-6-12)10(12)11(14)15/h1-4,9-10H,5-6H2,(H,14,15)/t9-,10+,12-/m1/s1
InChIKey
SMVCSRRMMCMVBR-JFGNBEQYSA-N
Compound name
(1R,4S,5S)-4-(3-fluorophenyl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.06923 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.07651 148.2
[M+Na]+ 245.05845 155.2
[M-H]- 221.06195 151.3
[M+NH4]+ 240.10305 167.3
[M+K]+ 261.03239 156.0
[M+H-H2O]+ 205.06649 140.6
[M+HCOO]- 267.06743 163.5
[M+CH3COO]- 281.08308 160.4
[M+Na-2H]- 243.04390 154.2
[M]+ 222.06868 160.5
[M]- 222.06978 160.5
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.