CID 71345

Pirodavir

Structural Information

Molecular Formula
C21H27N3O3
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCC2CCN(CC2)C3=NN=C(C=C3)C
InChI
InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
InChIKey
KCHIOGFOPPOUJC-UHFFFAOYSA-N
Compound name
ethyl 4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

50
References

2056
Patents

369.20523 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.21251 191.8
[M+Na]+ 392.19445 195.9
[M-H]- 368.19795 196.0
[M+NH4]+ 387.23905 199.0
[M+K]+ 408.16839 191.3
[M+H-H2O]+ 352.20249 179.3
[M+HCOO]- 414.20343 206.3
[M+CH3COO]- 428.21908 216.9
[M+Na-2H]- 390.17990 192.3
[M]+ 369.20468 191.5
[M]- 369.20578 191.5
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