CID 3830359

618441-68-2

Structural Information

Molecular Formula

C₁₆H₁₂Cl₂N₂O

SMILES

C1=CC(=CC(=C1)Cl)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CO

InChI

InChI=1S/C16H12Cl2N2O/c17-13-6-4-11(5-7-13)16-12(10-21)9-20(19-16)15-3-1-2-14(18)8-15/h1-9,21H,10H2

InChIKey

AJBQUPQTZZVKKP-UHFFFAOYSA-N

Compound name

[1-(3-chlorophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 318.03265 Da
Monoisotopic Mass: 3.9
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]+	319.039926	170.0
[M+Na]+	341.021868	181.2
[M-H]-	317.025374	175.6
[M+NH4]+	336.066473	184.3
[M+K]+	356.995808	173.0
[M+H-H2O]+	301.029910	161.4
[M+HCOO]-	363.030851	181.8
[M+CH3COO]-	377.046501	181.3
[M+Na-2H]-	339.007316	171.8
[M]+	318.03210142	173.3
[M]-	318.03319858	173.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.