CID 22508459

4-(trifluoromethyl)pyridazin-3(2h)-one

Structural Information

Molecular Formula
C5H3F3N2O
SMILES
C1=C(C(=O)NN=C1)C(F)(F)F
InChI
InChI=1S/C5H3F3N2O/c6-5(7,8)3-1-2-9-10-4(3)11/h1-2H,(H,10,11)
InChIKey
HAKAYTVRYJYKGH-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

164.01974 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.02702 125.9
[M+Na]+ 187.00896 136.5
[M-H]- 163.01246 122.3
[M+NH4]+ 182.05356 143.4
[M+K]+ 202.98290 133.3
[M+H-H2O]+ 147.01700 117.3
[M+HCOO]- 209.01794 143.3
[M+CH3COO]- 223.03359 172.2
[M+Na-2H]- 184.99441 133.9
[M]+ 164.01919 120.5
[M]- 164.02029 120.5
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