CID 16217816

763109-09-7

Structural Information

Molecular Formula

C₁₀H₆ClNO₂

SMILES

C1=CC(=CC=C1C2=CC(=NO2)C=O)Cl

InChI

InChI=1S/C10H6ClNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)12-14-10/h1-6H

InChIKey

TUGDVOPMQBYENX-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-1,2-oxazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 40
Patents: 207.00871 Da
Monoisotopic Mass: 3.0
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]+	208.015986	139.6
[M+Na]+	229.997928	150.9
[M-H]-	206.001434	146.3
[M+NH4]+	225.042533	158.7
[M+K]+	245.971868	147.6
[M+H-H2O]+	190.005970	133.3
[M+HCOO]-	252.006911	159.8
[M+CH3COO]-	266.022561	181.8
[M+Na-2H]-	227.983376	146.0
[M]+	207.00816142	144.1
[M]-	207.00925858	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe