CID 3827678

20124-87-2

Structural Information

Molecular Formula
C17H13F3N4O
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC(=C2)C(F)(F)F)C3=CC=CC=C3
InChI
InChI=1S/C17H13F3N4O/c1-11-15(16(25)24(23-11)14-8-3-2-4-9-14)22-21-13-7-5-6-12(10-13)17(18,19)20/h2-10,15H,1H3
InChIKey
FKWMBTLYMSRLML-UHFFFAOYSA-N
Compound name
5-methyl-2-phenyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.10416 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11144 177.5
[M+Na]+ 369.09338 187.0
[M-H]- 345.09688 184.2
[M+NH4]+ 364.13798 190.5
[M+K]+ 385.06732 181.6
[M+H-H2O]+ 329.10142 164.5
[M+HCOO]- 391.10236 199.6
[M+CH3COO]- 405.11801 219.4
[M+Na-2H]- 367.07883 180.7
[M]+ 346.10361 175.4
[M]- 346.10471 175.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.