CID 504474

Schembl12619635

Structural Information

Molecular Formula
C22H28N4O3
SMILES
CCCN1C(=O)C2=C(O1)C=C(C=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C
InChI
InChI=1S/C22H28N4O3/c1-3-11-26-22(27)19-6-5-18(15-20(19)29-26)28-14-10-17-8-12-25(13-9-17)21-7-4-16(2)23-24-21/h4-7,15,17H,3,8-14H2,1-2H3
InChIKey
MXOKKLPILNPFEA-UHFFFAOYSA-N
Compound name
6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propyl-1,2-benzoxazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

396.21616 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.223436 199.0
[M+Na]+ 419.205378 207.0
[M-H]- 395.208884 204.7
[M+NH4]+ 414.249983 205.8
[M+K]+ 435.179318 201.6
[M+H-H2O]+ 379.213420 186.5
[M+HCOO]- 441.214361 213.5
[M+CH3COO]- 455.230011 207.3
[M+Na-2H]- 417.190826 199.2
[M]+ 396.21561142 202.4
[M]- 396.21670858 202.4
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