CID 169502040

Hydroxydomperidone (m4)

Structural Information

Molecular Formula
C22H24ClN5O3
SMILES
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=C(C=CC(=C5)O)NC4=O
InChI
InChI=1S/C22H24ClN5O3/c23-14-2-5-19-18(12-14)25-22(31)28(19)15-6-10-26(11-7-15)8-1-9-27-20-13-16(29)3-4-17(20)24-21(27)30/h2-5,12-13,15,29H,1,6-11H2,(H,24,30)(H,25,31)
InChIKey
OULGWUPZXNYBGG-UHFFFAOYSA-N
Compound name
3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-hydroxy-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

441.15677 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.16405 204.7
[M+Na]+ 464.14599 215.5
[M-H]- 440.14949 207.5
[M+NH4]+ 459.19059 211.8
[M+K]+ 480.11993 205.4
[M+H-H2O]+ 424.15403 194.2
[M+HCOO]- 486.15497 211.9
[M+CH3COO]- 500.17062 211.9
[M+Na-2H]- 462.13144 202.3
[M]+ 441.15622 206.5
[M]- 441.15732 206.5
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

No patent data available for this compound.