CID 126112

4'-fluorococaine

Structural Information

Molecular Formula
C17H20FNO4
SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=C(C=C3)F)C(=O)OC
InChI
InChI=1S/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKey
JRPRINGETIYVSV-LJISPDSOSA-N
Compound name
methyl (1R,2R,3S,5S)-3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

321.13763 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.14491 173.7
[M+Na]+ 344.12685 179.9
[M-H]- 320.13035 176.8
[M+NH4]+ 339.17145 190.0
[M+K]+ 360.10079 177.1
[M+H-H2O]+ 304.13489 165.7
[M+HCOO]- 366.13583 188.3
[M+CH3COO]- 380.15148 208.2
[M+Na-2H]- 342.11230 172.2
[M]+ 321.13708 173.6
[M]- 321.13818 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe