CID 504473

Schembl10327367

Structural Information

Molecular Formula
C21H26N4O3
SMILES
CCN1C(=O)C2=C(O1)C=C(C=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C
InChI
InChI=1S/C21H26N4O3/c1-3-25-21(26)18-6-5-17(14-19(18)28-25)27-13-10-16-8-11-24(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3
InChIKey
ZWJYEHBLAHGGNG-UHFFFAOYSA-N
Compound name
2-ethyl-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

382.2005 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.207776 194.6
[M+Na]+ 405.189718 203.1
[M-H]- 381.193224 200.5
[M+NH4]+ 400.234323 202.0
[M+K]+ 421.163658 197.9
[M+H-H2O]+ 365.197760 182.3
[M+HCOO]- 427.198701 209.5
[M+CH3COO]- 441.214351 203.4
[M+Na-2H]- 403.175166 195.4
[M]+ 382.19995142 197.7
[M]- 382.20104858 197.7
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