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]+ 383.20778 194.6
[M+Na]+ 405.18972 203.1
[M-H]- 381.19322 200.5
[M+NH4]+ 400.23432 202.0
[M+K]+ 421.16366 197.9
[M+H-H2O]+ 365.19776 182.3
[M+HCOO]- 427.19870 209.5
[M+CH3COO]- 441.21435 203.4
[M+Na-2H]- 403.17517 195.4
[M]+ 382.19995 197.7
[M]- 382.20105 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