CID 510207

Chembl110571

Structural Information

Molecular Formula
C20H24ClN3O2
SMILES
CCC(=O)C1=CC=C(C=C1)OCCC2CCN(CC2)C3=NN=C(C=C3)Cl
InChI
InChI=1S/C20H24ClN3O2/c1-2-18(25)16-3-5-17(6-4-16)26-14-11-15-9-12-24(13-10-15)20-8-7-19(21)22-23-20/h3-8,15H,2,9-14H2,1H3
InChIKey
ILSBPTPRHHVEAI-UHFFFAOYSA-N
Compound name
1-[4-[2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.1557 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.16298 189.5
[M+Na]+ 396.14492 194.8
[M-H]- 372.14842 193.5
[M+NH4]+ 391.18952 197.5
[M+K]+ 412.11886 188.3
[M+H-H2O]+ 356.15296 177.5
[M+HCOO]- 418.15390 199.5
[M+CH3COO]- 432.16955 216.0
[M+Na-2H]- 394.13037 190.0
[M]+ 373.15515 189.8
[M]- 373.15625 189.8
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

No patent data available for this compound.