CID 504463

Chembl2062894

Structural Information

Molecular Formula
C21H25ClN4O3
SMILES
CCOC1=NOC2=C1C=CC(=C2)OCCCC3CCN(CC3)C4=NN=C(C=C4)Cl
InChI
InChI=1S/C21H25ClN4O3/c1-2-27-21-17-6-5-16(14-18(17)29-25-21)28-13-3-4-15-9-11-26(12-10-15)20-8-7-19(22)23-24-20/h5-8,14-15H,2-4,9-13H2,1H3
InChIKey
LTKKWCASTGOYQC-UHFFFAOYSA-N
Compound name
6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-3-ethoxy-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

416.16153 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16881 199.5
[M+Na]+ 439.15075 207.3
[M-H]- 415.15425 204.5
[M+NH4]+ 434.19535 206.1
[M+K]+ 455.12469 201.6
[M+H-H2O]+ 399.15879 186.7
[M+HCOO]- 461.15973 209.4
[M+CH3COO]- 475.17538 207.4
[M+Na-2H]- 437.13620 200.6
[M]+ 416.16098 204.9
[M]- 416.16208 204.9
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