CID 205105

17364-40-8

Structural Information

Molecular Formula

C₁₆H₁₂N₂O₂

SMILES

C1=CC=C(C=C1)C2=NN(C(=O)C2C=O)C3=CC=CC=C3

InChI

InChI=1S/C16H12N2O2/c19-11-14-15(12-7-3-1-4-8-12)17-18(16(14)20)13-9-5-2-6-10-13/h1-11,14H

InChIKey

USUWCDUGDZBZMJ-UHFFFAOYSA-N

Compound name

5-oxo-1,3-diphenyl-4H-pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 264.08987 Da
Monoisotopic Mass: 2.7
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]+	265.09715	160.5
[M+Na]+	287.07909	175.9
[M+NH4]+	282.12369	168.4
[M+K]+	303.05303	169.8
[M-H]-	263.08259	165.3
[M+Na-2H]-	285.06454	170.4
[M]+	264.08932	164.1
[M]-	264.09042	164.1

Literature stripe

literature stripe

Patent stripe

patents stripe