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]+ 383.20778 193.7
[M+Na]+ 405.18972 200.9
[M-H]- 381.19322 199.2
[M+NH4]+ 400.23432 200.8
[M+K]+ 421.16366 196.4
[M+H-H2O]+ 365.19776 181.1
[M+HCOO]- 427.19870 208.4
[M+CH3COO]- 441.21435 202.2
[M+Na-2H]- 403.17517 195.3
[M]+ 382.19995 197.0
[M]- 382.20105 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