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]+ 397.22344 199.3
[M+Na]+ 419.20538 207.0
[M-H]- 395.20888 205.1
[M+NH4]+ 414.24998 206.2
[M+K]+ 435.17932 202.3
[M+H-H2O]+ 379.21342 186.8
[M+HCOO]- 441.21436 213.7
[M+CH3COO]- 455.23001 207.7
[M+Na-2H]- 417.19083 199.6
[M]+ 396.21561 203.5
[M]- 396.21671 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