CID 3326638

1-(3-chlorophenyl)-3-phenyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₁₆H₁₁ClN₂O

SMILES

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

InChI

InChI=1S/C16H11ClN2O/c17-14-7-4-8-15(9-14)19-10-13(11-20)16(18-19)12-5-2-1-3-6-12/h1-11H

InChIKey

QLPAGHCOHRHMEF-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-3-phenylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 282.056 Da
Monoisotopic Mass: 3.6
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]+	283.063276	162.9
[M+Na]+	305.045218	173.7
[M-H]-	281.048724	170.4
[M+NH4]+	300.089823	178.5
[M+K]+	321.019158	166.7
[M+H-H2O]+	265.053260	153.6
[M+HCOO]-	327.054201	181.6
[M+CH3COO]-	341.069851	175.4
[M+Na-2H]-	303.030666	166.6
[M]+	282.05545142	165.8
[M]-	282.05654858	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.