CID 668302

1-phenyl-3-(trifluoromethyl)-4,5-dihydro-1h-pyrazol-5-one

Structural Information

Molecular Formula
C10H7F3N2O
SMILES
C1C(=NN(C1=O)C2=CC=CC=C2)C(F)(F)F
InChI
InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
GLGRRRKQSFURGD-UHFFFAOYSA-N
Compound name
2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

53
Patents

228.05104 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.05832 144.0
[M+Na]+ 251.04026 154.0
[M-H]- 227.04376 144.7
[M+NH4]+ 246.08486 161.2
[M+K]+ 267.01420 150.2
[M+H-H2O]+ 211.04830 134.0
[M+HCOO]- 273.04924 162.0
[M+CH3COO]- 287.06489 186.9
[M+Na-2H]- 249.02571 148.1
[M]+ 228.05049 139.6
[M]- 228.05159 139.6
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