CID 11435269

560132-48-1

Structural Information

Molecular Formula

C₆H₅F₃N₂O

SMILES

CC1=NNC(=O)C(=C1)C(F)(F)F

InChI

InChI=1S/C6H5F3N2O/c1-3-2-4(6(7,8)9)5(12)11-10-3/h2H,1H3,(H,11,12)

InChIKey

ZLPLEWTVXFKICX-UHFFFAOYSA-N

Compound name

3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 178.0354 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	179.04268	130.4
[M+Na]+	201.02462	141.6
[M-H]-	177.02812	127.0
[M+NH4]+	196.06922	147.7
[M+K]+	216.99856	138.1
[M+H-H2O]+	161.03266	121.9
[M+HCOO]-	223.03360	147.4
[M+CH3COO]-	237.04925	176.4
[M+Na-2H]-	199.01007	137.2
[M]+	178.03485	125.8
[M]-	178.03595	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe