CID 688694

61466-46-4

Structural Information

Molecular Formula

C₁₆H₁₁ClN₂O₂

SMILES

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

InChI

InChI=1S/C16H11ClN2O2/c17-12-6-7-15(20)14(8-12)16(21)11-9-18-19(10-11)13-4-2-1-3-5-13/h1-10,20H

InChIKey

HEVRUKPQOSEFKD-UHFFFAOYSA-N

Compound name

(5-chloro-2-hydroxyphenyl)-(1-phenylpyrazol-4-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 298.0509 Da
Monoisotopic Mass: 4.1
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]+	299.058176	165.5
[M+Na]+	321.040118	175.3
[M-H]-	297.043624	171.9
[M+NH4]+	316.084723	179.6
[M+K]+	337.014058	168.6
[M+H-H2O]+	281.048160	156.6
[M+HCOO]-	343.049101	182.0
[M+CH3COO]-	357.064751	177.1
[M+Na-2H]-	319.025566	167.8
[M]+	298.05035142	167.4
[M]-	298.05144858	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe