CID 608414

3-methyl-1-phenyl-4-trifluoroacetyl-2-pyrazolin-5-one

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

2
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 154.7
[M+Na]+ 293.05082 164.6
[M-H]- 269.05432 155.6
[M+NH4]+ 288.09542 170.2
[M+K]+ 309.02476 160.8
[M+H-H2O]+ 253.05886 144.7
[M+HCOO]- 315.05980 171.4
[M+CH3COO]- 329.07545 196.1
[M+Na-2H]- 291.03627 156.1
[M]+ 270.06105 151.5
[M]- 270.06215 151.5
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