CID 9975463

Haloperidol pyridinium

Structural Information

Molecular Formula
C21H18ClFNO
SMILES
C1=CC(=CC=C1C2=CC=[N+](C=C2)CCCC(=O)C3=CC=C(C=C3)F)Cl
InChI
InChI=1S/C21H18ClFNO/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/h3-12,14-15H,1-2,13H2/q+1
InChIKey
KAPIKUHBALFONG-UHFFFAOYSA-N
Compound name
4-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

2
Patents

354.1061 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11338 186.3
[M+Na]+ 377.09532 194.1
[M-H]- 353.09882 192.9
[M+NH4]+ 372.13992 197.8
[M+K]+ 393.06926 180.7
[M+H-H2O]+ 337.10336 178.2
[M+HCOO]- 399.10430 201.3
[M+CH3COO]- 413.11995 206.6
[M+Na-2H]- 375.08077 190.3
[M]+ 354.10555 186.8
[M]- 354.10665 186.8
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