CID 510205

Chembl109144

Structural Information

Molecular Formula
C20H24ClN3O3
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCC2CCN(CC2)C3=NN=C(C=C3)Cl
InChI
InChI=1S/C20H24ClN3O3/c1-2-26-20(25)16-3-5-17(6-4-16)27-14-11-15-9-12-24(13-10-15)19-8-7-18(21)22-23-19/h3-8,15H,2,9-14H2,1H3
InChIKey
GFUVHPKMWLLILC-UHFFFAOYSA-N
Compound name
ethyl 4-[2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]ethoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.1506 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.15788 192.2
[M+Na]+ 412.13982 197.3
[M-H]- 388.14332 196.3
[M+NH4]+ 407.18442 199.5
[M+K]+ 428.11376 191.6
[M+H-H2O]+ 372.14786 180.1
[M+HCOO]- 434.14880 202.4
[M+CH3COO]- 448.16445 217.5
[M+Na-2H]- 410.12527 192.8
[M]+ 389.15005 193.8
[M]- 389.15115 193.8
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.