CID 504454

Schembl14491339

Structural Information

Molecular Formula
C21H25ClN4O3
SMILES
CCOC1=NC2=C(O1)C=C(C=C2)OCCC3CCN(CC3)C4=NN=C(C(=C4)C)Cl
InChI
InChI=1S/C21H25ClN4O3/c1-3-27-21-23-17-5-4-16(13-18(17)29-21)28-11-8-15-6-9-26(10-7-15)19-12-14(2)20(22)25-24-19/h4-5,12-13,15H,3,6-11H2,1-2H3
InChIKey
HUQDXGSVNCLRSO-UHFFFAOYSA-N
Compound name
6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 200.8
[M+Na]+ 439.15075 209.5
[M-H]- 415.15425 206.3
[M+NH4]+ 434.19535 207.7
[M+K]+ 455.12469 203.9
[M+H-H2O]+ 399.15879 188.3
[M+HCOO]- 461.15973 210.8
[M+CH3COO]- 475.17538 209.1
[M+Na-2H]- 437.13620 201.1
[M]+ 416.16098 206.7
[M]- 416.16208 206.7
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.