CID 504459

Chembl2062776

Structural Information

Molecular Formula
C20H23ClN4O3
SMILES
CCOC1=NOC2=C1C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)Cl
InChI
InChI=1S/C20H23ClN4O3/c1-2-26-20-16-4-3-15(13-17(16)28-24-20)27-12-9-14-7-10-25(11-8-14)19-6-5-18(21)22-23-19/h3-6,13-14H,2,7-12H2,1H3
InChIKey
OYNNBELKYCYRRG-UHFFFAOYSA-N
Compound name
6-[2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]ethoxy]-3-ethoxy-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

402.14587 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.15315 195.1
[M+Na]+ 425.13509 203.4
[M-H]- 401.13859 200.4
[M+NH4]+ 420.17969 202.3
[M+K]+ 441.10903 197.9
[M+H-H2O]+ 385.14313 182.6
[M+HCOO]- 447.14407 205.4
[M+CH3COO]- 461.15972 203.5
[M+Na-2H]- 423.12054 196.7
[M]+ 402.14532 200.2
[M]- 402.14642 200.2
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.