CID 118753530

Chembl3544515

Structural Information

Molecular Formula
C21H24ClFNO2
SMILES
C1C[N+](=CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C3=CC=C(C=C3)F)O
InChI
InChI=1S/C21H24ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,14,20,25-26H,1-2,11-13,15H2/q+1
InChIKey
TVNNNRFMXOLHBK-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3,5-dihydro-2H-pyridin-1-ium-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.14795 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.15523 191.3
[M+Na]+ 399.13717 196.8
[M-H]- 375.14067 194.9
[M+NH4]+ 394.18177 202.5
[M+K]+ 415.11111 183.8
[M+H-H2O]+ 359.14521 184.2
[M+HCOO]- 421.14615 200.7
[M+CH3COO]- 435.16180 204.5
[M+Na-2H]- 397.12262 193.9
[M]+ 376.14740 187.9
[M]- 376.14850 187.9
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.