CID 3078479

1-(4-trifluoromethylbenzoyl)-5-phenyl-2-pyrazoline

Structural Information

Molecular Formula
C17H13F3N2O
SMILES
C1C=NN(C1C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C17H13F3N2O/c18-17(19,20)14-8-6-13(7-9-14)16(23)22-15(10-11-21-22)12-4-2-1-3-5-12/h1-9,11,15H,10H2
InChIKey
JWIZGXVVNJXZNM-UHFFFAOYSA-N
Compound name
(3-phenyl-3,4-dihydropyrazol-2-yl)-[4-(trifluoromethyl)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

318.098 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.105276 170.6
[M+Na]+ 341.087218 178.6
[M-H]- 317.090724 174.0
[M+NH4]+ 336.131823 183.5
[M+K]+ 357.061158 172.8
[M+H-H2O]+ 301.095260 158.6
[M+HCOO]- 363.096201 186.5
[M+CH3COO]- 377.111851 203.9
[M+Na-2H]- 339.072666 172.0
[M]+ 318.09745142 165.5
[M]- 318.09854858 165.5
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

patents stripe