CID 3073154

146824-84-2

Structural Information

Molecular Formula
C22H16F3N3O2
SMILES
CC1=CC(=O)C(=NN1C2=CC=CC(=C2)C(F)(F)F)OCC3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C22H16F3N3O2/c1-14-11-20(29)21(27-28(14)18-7-4-6-16(12-18)22(23,24)25)30-13-17-10-9-15-5-2-3-8-19(15)26-17/h2-12H,13H2,1H3
InChIKey
MEDBYYVLGPWKFQ-UHFFFAOYSA-N
Compound name
6-methyl-3-(quinolin-2-ylmethoxy)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

411.11948 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.12676 201.0
[M+Na]+ 434.10870 211.7
[M-H]- 410.11220 204.2
[M+NH4]+ 429.15330 208.0
[M+K]+ 450.08264 203.4
[M+H-H2O]+ 394.11674 185.9
[M+HCOO]- 456.11768 214.5
[M+CH3COO]- 470.13333 209.1
[M+Na-2H]- 432.09415 205.0
[M]+ 411.11893 200.2
[M]- 411.12003 200.2
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