CID 504455

Schembl14491341

Structural Information

Molecular Formula
C21H26N4O3
SMILES
CCOC1=NC2=C(O1)C=C(C=C2)OCCC3CCN(CC3)C4=NN=CC(=C4)C
InChI
InChI=1S/C21H26N4O3/c1-3-26-21-23-18-5-4-17(13-19(18)28-21)27-11-8-16-6-9-25(10-7-16)20-12-15(2)14-22-24-20/h4-5,12-14,16H,3,6-11H2,1-2H3
InChIKey
JDPCOAKVEVKFBY-UHFFFAOYSA-N
Compound name
2-ethoxy-6-[2-[1-(5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

382.2005 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.207776 193.7
[M+Na]+ 405.189718 200.9
[M-H]- 381.193224 199.2
[M+NH4]+ 400.234323 200.8
[M+K]+ 421.163658 196.4
[M+H-H2O]+ 365.197760 181.1
[M+HCOO]- 427.198701 208.4
[M+CH3COO]- 441.214351 202.2
[M+Na-2H]- 403.175166 195.3
[M]+ 382.19995142 197.0
[M]- 382.20104858 197.0
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