CID 52944002

4-fluoromethylphenidate

Structural Information

Molecular Formula
C14H18FNO2
SMILES
COC(=O)[C@@H]([C@H]1CCCCN1)C2=CC=C(C=C2)F
InChI
InChI=1S/C14H18FNO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13-/m1/s1
InChIKey
XISBAJBPDVRSPG-CHWSQXEVSA-N
Compound name
methyl (2R)-2-(4-fluorophenyl)-2-[(2R)-piperidin-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

251.13216 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.13944 159.7
[M+Na]+ 274.12138 169.8
[M+NH4]+ 269.16598 166.5
[M+K]+ 290.09532 164.0
[M-H]- 250.12488 160.6
[M+Na-2H]- 272.10683 164.8
[M]+ 251.13161 161.1
[M]- 251.13271 161.1
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