CID 92042957

5-(trifluoromethyl)pyridazine-3-carboxylic acid

Structural Information

Molecular Formula
C6H3F3N2O2
SMILES
C1=C(C=NN=C1C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H3F3N2O2/c7-6(8,9)3-1-4(5(12)13)11-10-2-3/h1-2H,(H,12,13)
InChIKey
OWVCAVCZOSBFBJ-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)pyridazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

192.01466 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02194 132.9
[M+Na]+ 215.00388 142.7
[M-H]- 191.00738 129.2
[M+NH4]+ 210.04848 149.0
[M+K]+ 230.97782 140.2
[M+H-H2O]+ 175.01192 123.9
[M+HCOO]- 237.01286 149.1
[M+CH3COO]- 251.02851 178.1
[M+Na-2H]- 212.98933 139.3
[M]+ 192.01411 128.6
[M]- 192.01521 128.6
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