CID 130119691

2742656-04-6

Structural Information

Molecular Formula

C₆H₃F₃N₂O₂

SMILES

C1=CN=NC(=C1C(F)(F)F)C(=O)O

InChI

InChI=1S/C6H3F3N2O2/c7-6(8,9)3-1-2-10-11-4(3)5(12)13/h1-2H,(H,12,13)

InChIKey

YZQIECMBYGPBIW-UHFFFAOYSA-N

Compound name

4-(trifluoromethyl)pyridazine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 192.01466 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]+	193.021936	132.9
[M+Na]+	215.003878	142.7
[M-H]-	191.007384	129.2
[M+NH4]+	210.048483	149.0
[M+K]+	230.977818	140.2
[M+H-H2O]+	175.011920	123.9
[M+HCOO]-	237.012861	149.1
[M+CH3COO]-	251.028511	178.1
[M+Na-2H]-	212.989326	139.3
[M]+	192.01411142	128.6
[M]-	192.01520858	128.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe