CID 3151

Domperidone

Structural Information

Molecular Formula
C22H24ClN5O2
SMILES
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O
InChI
InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
InChIKey
FGXWKSZFVQUSTL-UHFFFAOYSA-N
Compound name
6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2377
References

27397
Patents

425.16187 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.16915 201.9
[M+Na]+ 448.15109 212.7
[M-H]- 424.15459 205.4
[M+NH4]+ 443.19569 210.1
[M+K]+ 464.12503 202.3
[M+H-H2O]+ 408.15913 190.6
[M+HCOO]- 470.16007 210.4
[M+CH3COO]- 484.17572 209.5
[M+Na-2H]- 446.13654 200.2
[M]+ 425.16132 203.5
[M]- 425.16242 203.5
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