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

literature stripe

Patent stripe

patents stripe