CID 682793

(3-fluorophenyl)(5-hydroxy-3-methyl-1-phenyl-1h-pyrazol-4-yl)methanone

Structural Information

Molecular Formula
C17H13FN2O2
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(=O)C3=CC(=CC=C3)F
InChI
InChI=1S/C17H13FN2O2/c1-11-15(16(21)12-6-5-7-13(18)10-12)17(22)20(19-11)14-8-3-2-4-9-14/h2-10,19H,1H3
InChIKey
DDSLGEDOTIWVKB-UHFFFAOYSA-N
Compound name
4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2
Patents

296.0961 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10338 165.7
[M+Na]+ 319.08532 175.6
[M-H]- 295.08882 171.3
[M+NH4]+ 314.12992 179.3
[M+K]+ 335.05926 169.2
[M+H-H2O]+ 279.09336 155.8
[M+HCOO]- 341.09430 185.7
[M+CH3COO]- 355.10995 177.2
[M+Na-2H]- 317.07077 166.7
[M]+ 296.09555 164.6
[M]- 296.09665 164.6
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