CID 24875319

6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2h)-one

Structural Information

Molecular Formula
C17H12ClFN2O2
SMILES
C1=CC=C(C=C1)OC2=C(C=CC(=C2F)CC3=NNC(=O)C=C3)Cl
InChI
InChI=1S/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)
InChIKey
NOVPOXGMADEKPP-UHFFFAOYSA-N
Compound name
3-[(4-chloro-2-fluoro-3-phenoxyphenyl)methyl]-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

330.05713 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.06441 172.2
[M+Na]+ 353.04635 182.9
[M-H]- 329.04985 177.0
[M+NH4]+ 348.09095 183.4
[M+K]+ 369.02029 174.8
[M+H-H2O]+ 313.05439 161.4
[M+HCOO]- 375.05533 187.3
[M+CH3COO]- 389.07098 182.9
[M+Na-2H]- 351.03180 176.6
[M]+ 330.05658 173.6
[M]- 330.05768 173.6
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