CID 11825335

Haloperidol n-oxide

Structural Information

Molecular Formula
C21H23ClFNO3
SMILES
C1C[N+](CCC1(C2=CC=C(C=C2)Cl)O)(CCCC(=O)C3=CC=C(C=C3)F)[O-]
InChI
InChI=1S/C21H23ClFNO3/c22-18-7-5-17(6-8-18)21(26)11-14-24(27,15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
InChIKey
LDKZFGVWYVWUSG-UHFFFAOYSA-N
Compound name
4-[4-(4-chlorophenyl)-4-hydroxy-1-oxidopiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

391.13504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14232 190.3
[M+Na]+ 414.12426 195.3
[M-H]- 390.12776 193.4
[M+NH4]+ 409.16886 202.6
[M+K]+ 430.09820 183.6
[M+H-H2O]+ 374.13230 185.6
[M+HCOO]- 436.13324 199.4
[M+CH3COO]- 450.14889 205.0
[M+Na-2H]- 412.10971 192.8
[M]+ 391.13449 185.4
[M]- 391.13559 185.4
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

patents stripe