CID 504461

Chembl2062892

Structural Information

Molecular Formula
C22H28N4O2
SMILES
CCCC1=NOC2=C1C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C
InChI
InChI=1S/C22H28N4O2/c1-3-4-20-19-7-6-18(15-21(19)28-25-20)27-14-11-17-9-12-26(13-10-17)22-8-5-16(2)23-24-22/h5-8,15,17H,3-4,9-14H2,1-2H3
InChIKey
PRBJCWJHTRNWKM-UHFFFAOYSA-N
Compound name
6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-3-propyl-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

380.22122 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22850 195.7
[M+Na]+ 403.21044 202.7
[M-H]- 379.21394 200.9
[M+NH4]+ 398.25504 203.0
[M+K]+ 419.18438 197.3
[M+H-H2O]+ 363.21848 183.0
[M+HCOO]- 425.21942 209.9
[M+CH3COO]- 439.23507 203.9
[M+Na-2H]- 401.19589 196.6
[M]+ 380.22067 198.0
[M]- 380.22177 198.0
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