CID 138674835

2311863-36-0

Structural Information

Molecular Formula
C22H22FN5O3
SMILES
COC1=CC(=NC=C1OC2=CC=C(C=C2)F)C(=O)N3CCC(CC3)C4=NN=C(C=C4)N
InChI
InChI=1S/C22H22FN5O3/c1-30-19-12-18(25-13-20(19)31-16-4-2-15(23)3-5-16)22(29)28-10-8-14(9-11-28)17-6-7-21(24)27-26-17/h2-7,12-14H,8-11H2,1H3,(H2,24,27)
InChIKey
JUALOUHZJJERQT-UHFFFAOYSA-N
Compound name
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[5-(4-fluorophenoxy)-4-methoxypyridin-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

35
Patents

423.17065 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.17793 203.5
[M+Na]+ 446.15987 209.2
[M-H]- 422.16337 208.6
[M+NH4]+ 441.20447 206.2
[M+K]+ 462.13381 202.5
[M+H-H2O]+ 406.16791 188.4
[M+HCOO]- 468.16885 216.5
[M+CH3COO]- 482.18450 209.7
[M+Na-2H]- 444.14532 203.6
[M]+ 423.17010 199.5
[M]- 423.17120 199.5
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