CID 16362

Pimozide

Structural Information

Molecular Formula
C28H29F2N3O
SMILES
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
InChI
InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
InChIKey
YVUQSNJEYSNKRX-UHFFFAOYSA-N
Compound name
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2129
References

24755
Patents

461.22787 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.23515 214.2
[M+Na]+ 484.21709 220.1
[M-H]- 460.22059 219.1
[M+NH4]+ 479.26169 219.5
[M+K]+ 500.19103 209.7
[M+H-H2O]+ 444.22513 199.3
[M+HCOO]- 506.22607 225.1
[M+CH3COO]- 520.24172 219.8
[M+Na-2H]- 482.20254 210.6
[M]+ 461.22732 208.9
[M]- 461.22842 208.9
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

patents stripe