CID 137701486

5-methyl-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydro-1h-pyrazol-3-one

Structural Information

Molecular Formula
C15H11F3N4O
SMILES
CC1=CC(=O)N(N1)C2=NC(=NC(=C2)C(F)(F)F)C3=CC=CC=C3
InChI
InChI=1S/C15H11F3N4O/c1-9-7-13(23)22(21-9)12-8-11(15(16,17)18)19-14(20-12)10-5-3-2-4-6-10/h2-8,21H,1H3
InChIKey
INIFBXWDTYKQQK-UHFFFAOYSA-N
Compound name
5-methyl-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.0885 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09578 171.2
[M+Na]+ 343.07772 182.7
[M-H]- 319.08122 171.9
[M+NH4]+ 338.12232 181.2
[M+K]+ 359.05166 175.1
[M+H-H2O]+ 303.08576 158.6
[M+HCOO]- 365.08670 185.8
[M+CH3COO]- 379.10235 181.0
[M+Na-2H]- 341.06317 173.7
[M]+ 320.08795 167.5
[M]- 320.08905 167.5
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.