CID 740178

36640-39-8

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂O

SMILES

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

InChI

InChI=1S/C16H13ClN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-10,20H,11H2

InChIKey

RGRYFKFGOCASDE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 4
Patents: 284.07166 Da
Monoisotopic Mass: 3.3
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]+	285.078936	163.6
[M+Na]+	307.060878	173.6
[M-H]-	283.064384	169.8
[M+NH4]+	302.105483	178.5
[M+K]+	323.034818	166.4
[M+H-H2O]+	267.068920	154.6
[M+HCOO]-	329.069861	180.7
[M+CH3COO]-	343.085511	175.4
[M+Na-2H]-	305.046326	167.0
[M]+	284.07111142	165.3
[M]-	284.07220858	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe