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]+ 397.22344 199.0
[M+Na]+ 419.20538 207.0
[M-H]- 395.20888 204.7
[M+NH4]+ 414.24998 205.8
[M+K]+ 435.17932 201.6
[M+H-H2O]+ 379.21342 186.5
[M+HCOO]- 441.21436 213.5
[M+CH3COO]- 455.23001 207.3
[M+Na-2H]- 417.19083 199.2
[M]+ 396.21561 202.4
[M]- 396.21671 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