CID 9865384

Befiradol

Structural Information

Molecular Formula
C20H22ClF2N3O
SMILES
CC1=CN=C(C=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F
InChI
InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3
InChIKey
PKZXLMVXBZICTF-UHFFFAOYSA-N
Compound name
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

37
References

289
Patents

393.14194 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.14922 191.7
[M+Na]+ 416.13116 198.6
[M-H]- 392.13466 195.2
[M+NH4]+ 411.17576 202.4
[M+K]+ 432.10510 191.1
[M+H-H2O]+ 376.13920 179.5
[M+HCOO]- 438.14014 202.0
[M+CH3COO]- 452.15579 221.5
[M+Na-2H]- 414.11661 191.8
[M]+ 393.14139 188.3
[M]- 393.14249 188.3
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