CID 764759

294653-57-9

Structural Information

Molecular Formula

C₁₆H₁₃FN₂O₂

SMILES

CC1=C(C(=NN1)C2=C(C=C(C=C2)O)O)C3=CC=C(C=C3)F

InChI

InChI=1S/C16H13FN2O2/c1-9-15(10-2-4-11(17)5-3-10)16(19-18-9)13-7-6-12(20)8-14(13)21/h2-8,20-21H,1H3,(H,18,19)

InChIKey

SLHWDVOAHKLWKF-UHFFFAOYSA-N

Compound name

4-[4-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 284.0961 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]+	285.10338	163.4
[M+Na]+	307.08532	173.6
[M-H]-	283.08882	166.9
[M+NH4]+	302.12992	176.7
[M+K]+	323.05926	166.5
[M+H-H2O]+	267.09336	154.4
[M+HCOO]-	329.09430	181.5
[M+CH3COO]-	343.10995	174.4
[M+Na-2H]-	305.07077	164.6
[M]+	284.09555	160.8
[M]-	284.09665	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe