CID 3043887

Piperidine, 1-(4-((2-(3-fluorophenyl)-6-methyl-4-pyrimidinyl)amino)benzoyl)-

Structural Information

Molecular Formula
C23H23FN4O
SMILES
CC1=CC(=NC(=N1)C2=CC(=CC=C2)F)NC3=CC=C(C=C3)C(=O)N4CCCCC4
InChI
InChI=1S/C23H23FN4O/c1-16-14-21(27-22(25-16)18-6-5-7-19(24)15-18)26-20-10-8-17(9-11-20)23(29)28-12-3-2-4-13-28/h5-11,14-15H,2-4,12-13H2,1H3,(H,25,26,27)
InChIKey
BJJHOJGUSSCNSE-UHFFFAOYSA-N
Compound name
[4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.18558 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.19286 196.5
[M+Na]+ 413.17480 201.3
[M-H]- 389.17830 202.8
[M+NH4]+ 408.21940 202.1
[M+K]+ 429.14874 193.6
[M+H-H2O]+ 373.18284 182.0
[M+HCOO]- 435.18378 210.9
[M+CH3COO]- 449.19943 203.4
[M+Na-2H]- 411.16025 197.5
[M]+ 390.18503 190.2
[M]- 390.18613 190.2
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.