CID 21698453

6-(trifluoromethyl)pyridazine-3-carbaldehyde

Structural Information

Molecular Formula

C₆H₃F₃N₂O

SMILES

C1=CC(=NN=C1C=O)C(F)(F)F

InChI

InChI=1S/C6H3F3N2O/c7-6(8,9)5-2-1-4(3-12)10-11-5/h1-3H

InChIKey

DJEWMKQZOIZESF-UHFFFAOYSA-N

Compound name

6-(trifluoromethyl)pyridazine-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 176.01974 Da
Monoisotopic Mass: 0.6
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]+	177.02702	129.5
[M+Na]+	199.00896	140.1
[M-H]-	175.01246	127.0
[M+NH4]+	194.05356	147.1
[M+K]+	214.98290	137.6
[M+H-H2O]+	159.01700	120.3
[M+HCOO]-	221.01794	148.0
[M+CH3COO]-	235.03359	177.8
[M+Na-2H]-	196.99441	137.5
[M]+	176.01919	126.3
[M]-	176.02029	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe