CID 121552686

Rac-tert-butyl (3r,4s)-3-(aminomethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate

Structural Information

Molecular Formula
C17H25FN2O2
SMILES
CC(C)(C)OC(=O)N1CC[C@@H]([C@@H](C1)CN)C2=CC=C(C=C2)F
InChI
InChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-9-8-15(13(10-19)11-20)12-4-6-14(18)7-5-12/h4-7,13,15H,8-11,19H2,1-3H3/t13-,15-/m1/s1
InChIKey
IWJGXWXLGKKCJJ-UKRRQHHQSA-N
Compound name
tert-butyl (3R,4S)-3-(aminomethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.19 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.19728 175.5
[M+Na]+ 331.17922 180.3
[M-H]- 307.18272 178.4
[M+NH4]+ 326.22382 188.7
[M+K]+ 347.15316 177.0
[M+H-H2O]+ 291.18726 166.6
[M+HCOO]- 353.18820 190.6
[M+CH3COO]- 367.20385 207.8
[M+Na-2H]- 329.16467 175.3
[M]+ 308.18945 171.1
[M]- 308.19055 171.1
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.