CID 504460

Chembl2062891

Structural Information

Molecular Formula
C22H28N4O3
SMILES
CCCOC1=NOC2=C1C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C
InChI
InChI=1S/C22H28N4O3/c1-3-13-28-22-19-6-5-18(15-20(19)29-25-22)27-14-10-17-8-11-26(12-9-17)21-7-4-16(2)23-24-21/h4-7,15,17H,3,8-14H2,1-2H3
InChIKey
MOLSIBMDDPYHTL-UHFFFAOYSA-N
Compound name
6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-3-propoxy-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

396.21616 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.22344 198.0
[M+Na]+ 419.20538 204.8
[M-H]- 395.20888 203.3
[M+NH4]+ 414.24998 204.6
[M+K]+ 435.17932 200.1
[M+H-H2O]+ 379.21342 185.2
[M+HCOO]- 441.21436 212.4
[M+CH3COO]- 455.23001 206.0
[M+Na-2H]- 417.19083 199.1
[M]+ 396.21561 201.7
[M]- 396.21671 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

literature stripe

Patent stripe

patents stripe