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

26
Patents

318.098 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10528 170.6
[M+Na]+ 341.08722 178.6
[M-H]- 317.09072 174.0
[M+NH4]+ 336.13182 183.5
[M+K]+ 357.06116 172.8
[M+H-H2O]+ 301.09526 158.6
[M+HCOO]- 363.09620 186.5
[M+CH3COO]- 377.11185 203.9
[M+Na-2H]- 339.07267 172.0
[M]+ 318.09745 165.5
[M]- 318.09855 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