CID 3063662

101350-46-3

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: 33
Patents: 250.11061 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.117886	156.9
[M+Na]+	273.099828	163.8
[M-H]-	249.103334	163.8
[M+NH4]+	268.144433	172.3
[M+K]+	289.073768	159.2
[M+H-H2O]+	233.107870	147.2
[M+HCOO]-	295.108811	178.1
[M+CH3COO]-	309.124461	168.6
[M+Na-2H]-	271.085276	160.6
[M]+	250.11006142	154.8
[M]-	250.11115858	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe