CID 165999115

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

Structural Information

Molecular Formula
C11H10FNO3
SMILES
C1[C@@H]2[C@H]([C@]1(CO2)C3=CC(=CN=C3)F)C(=O)O
InChI
InChI=1S/C11H10FNO3/c12-7-1-6(3-13-4-7)11-2-8(16-5-11)9(11)10(14)15/h1,3-4,8-9H,2,5H2,(H,14,15)/t8-,9+,11-/m1/s1
InChIKey
HNLGDSBSMDNBGJ-WCABBAIRSA-N
Compound name
(1R,4S,5S)-4-(5-fluoropyridin-3-yl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.06447 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07175 147.2
[M+Na]+ 246.05369 154.5
[M-H]- 222.05719 149.0
[M+NH4]+ 241.09829 164.9
[M+K]+ 262.02763 155.8
[M+H-H2O]+ 206.06173 138.7
[M+HCOO]- 268.06267 161.7
[M+CH3COO]- 282.07832 159.2
[M+Na-2H]- 244.03914 153.5
[M]+ 223.06392 159.8
[M]- 223.06502 159.8
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.