CID 4685291

1-benzoyl-5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1h-pyrazole

Structural Information

Molecular Formula
C22H17ClN2O
SMILES
C1C(N(N=C1C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H17ClN2O/c23-19-13-11-17(12-14-19)21-15-20(16-7-3-1-4-8-16)24-25(21)22(26)18-9-5-2-6-10-18/h1-14,21H,15H2
InChIKey
YREKUTRUZDJUJZ-UHFFFAOYSA-N
Compound name
[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

360.10294 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11022 186.3
[M+Na]+ 383.09216 194.3
[M-H]- 359.09566 196.1
[M+NH4]+ 378.13676 197.9
[M+K]+ 399.06610 186.2
[M+H-H2O]+ 343.10020 175.1
[M+HCOO]- 405.10114 201.7
[M+CH3COO]- 419.11679 196.3
[M+Na-2H]- 381.07761 186.7
[M]+ 360.10239 186.5
[M]- 360.10349 186.5
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