CID 504451

Schembl14491333

Structural Information

Molecular Formula
C22H28N4O3
SMILES
CCOC1=NC2=C(O1)C=C(C=C2)OCCC3CCN(CC3)C4=NN=C(C(=C4)C)C
InChI
InChI=1S/C22H28N4O3/c1-4-27-22-23-19-6-5-18(14-20(19)29-22)28-12-9-17-7-10-26(11-8-17)21-13-15(2)16(3)24-25-21/h5-6,13-14,17H,4,7-12H2,1-3H3
InChIKey
LQKZHGZKPAGGDT-UHFFFAOYSA-N
Compound name
6-[2-[1-(5,6-dimethylpyridazin-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

396.21616 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.223436 199.3
[M+Na]+ 419.205378 207.0
[M-H]- 395.208884 205.1
[M+NH4]+ 414.249983 206.2
[M+K]+ 435.179318 202.3
[M+H-H2O]+ 379.213420 186.8
[M+HCOO]- 441.214361 213.7
[M+CH3COO]- 455.230011 207.7
[M+Na-2H]- 417.190826 199.6
[M]+ 396.21561142 203.5
[M]- 396.21670858 203.5
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