CID 504466

Schembl10327378

Structural Information

Molecular Formula
C21H25ClN4O3
SMILES
CCOC1=NC2=C(O1)C=C(C=C2)OCCCC3CCN(CC3)C4=NN=C(C=C4)Cl
InChI
InChI=1S/C21H25ClN4O3/c1-2-27-21-23-17-6-5-16(14-18(17)29-21)28-13-3-4-15-9-11-26(12-10-15)20-8-7-19(22)24-25-20/h5-8,14-15H,2-4,9-13H2,1H3
InChIKey
BIGKNSVDLZJAOY-UHFFFAOYSA-N
Compound name
6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-ethoxy-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

416.16153 Da
Monoisotopic Mass

4.9
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.