CID 892717

2-phenyl-5-trifluoromethyl-2h-pyrazol-3-ol

Structural Information

Molecular Formula
C10H7F3N2O
SMILES
C1=CC=C(C=C1)N2C(=O)C=C(N2)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/h1-6,14H
InChIKey
PSQCMVQGPMFFCX-UHFFFAOYSA-N
Compound name
2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

140
Patents

228.05104 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.058316 143.1
[M+Na]+ 251.040258 153.8
[M-H]- 227.043764 142.9
[M+NH4]+ 246.084863 159.8
[M+K]+ 267.014198 148.8
[M+H-H2O]+ 211.048300 133.5
[M+HCOO]- 273.049241 161.1
[M+CH3COO]- 287.064891 184.1
[M+Na-2H]- 249.025706 147.8
[M]+ 228.05049142 138.4
[M]- 228.05158858 138.4
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