CID 3063662

1-benzoyl-5-phenyl-2-pyrazoline

Structural Information

Molecular Formula
C16H14N2O
SMILES
C1C=NN(C1C2=CC=CC=C2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H14N2O/c19-16(14-9-5-2-6-10-14)18-15(11-12-17-18)13-7-3-1-4-8-13/h1-10,12,15H,11H2
InChIKey
VATSZXIZOIMIAN-UHFFFAOYSA-N
Compound name
phenyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

250.11061 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11789 156.9
[M+Na]+ 273.09983 163.8
[M-H]- 249.10333 163.8
[M+NH4]+ 268.14443 172.3
[M+K]+ 289.07377 159.2
[M+H-H2O]+ 233.10787 147.2
[M+HCOO]- 295.10881 178.1
[M+CH3COO]- 309.12446 168.6
[M+Na-2H]- 271.08528 160.6
[M]+ 250.11006 154.8
[M]- 250.11116 154.8
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