CID 122196599

Chembl3638311

Structural Information

Molecular Formula
C21H19ClFNO
SMILES
C1=CN(C=CC1C2=CC=C(C=C2)Cl)CCCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C21H19ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15,17H,1-2,13H2
InChIKey
DSJNJIDZTWNZND-UHFFFAOYSA-N
Compound name
4-[4-(4-chlorophenyl)-4H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.11392 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.12120 183.3
[M+Na]+ 378.10314 190.6
[M-H]- 354.10664 189.4
[M+NH4]+ 373.14774 195.1
[M+K]+ 394.07708 182.7
[M+H-H2O]+ 338.11118 172.5
[M+HCOO]- 400.11212 197.4
[M+CH3COO]- 414.12777 192.8
[M+Na-2H]- 376.08859 184.4
[M]+ 355.11337 183.6
[M]- 355.11447 183.6
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

No patent data available for this compound.