CID 608414

4-trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone

Structural Information

Molecular Formula
C12H9F3N2O2
SMILES
CC1=NN(C(=O)C1C(=O)C(F)(F)F)C2=CC=CC=C2
InChI
InChI=1S/C12H9F3N2O2/c1-7-9(10(18)12(13,14)15)11(19)17(16-7)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKey
VXIIAPOORVGKBU-UHFFFAOYSA-N
Compound name
5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0616 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06888 162.7
[M+Na]+ 293.05082 171.3
[M+NH4]+ 288.09542 166.5
[M+K]+ 309.02476 168.6
[M-H]- 269.05432 159.0
[M+Na-2H]- 291.03627 165.8
[M]+ 270.06105 162.4
[M]- 270.06215 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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No patent data available for this compound.