CID 504438

Schembl10327459

Structural Information

Molecular Formula
C22H28N4O3
SMILES
CCCOC1=NC2=C(O1)C=C(C=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C
InChI
InChI=1S/C22H28N4O3/c1-3-13-28-22-23-19-6-5-18(15-20(19)29-22)27-14-10-17-8-11-26(12-9-17)21-7-4-16(2)24-25-21/h4-7,15,17H,3,8-14H2,1-2H3
InChIKey
IPWRHMWFOBHVPB-UHFFFAOYSA-N
Compound name
6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

396.21616 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.223436 198.0
[M+Na]+ 419.205378 204.8
[M-H]- 395.208884 203.3
[M+NH4]+ 414.249983 204.6
[M+K]+ 435.179318 200.1
[M+H-H2O]+ 379.213420 185.2
[M+HCOO]- 441.214361 212.4
[M+CH3COO]- 455.230011 206.0
[M+Na-2H]- 417.190826 199.1
[M]+ 396.21561142 201.7
[M]- 396.21670858 201.7
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

patents stripe