CID 275401

3,4-dichlorophenylglyoxal hydrate

Structural Information

Molecular Formula

C₈H₄Cl₂O₂

SMILES

C1=CC(=C(C=C1C(=O)C=O)Cl)Cl

InChI

InChI=1S/C8H4Cl2O2/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-4H

InChIKey

MDMMYRFYWOFYSV-UHFFFAOYSA-N

Compound name

2-(3,4-dichlorophenyl)-2-oxoacetaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 201.95883 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]+	202.96611	133.0
[M+Na]+	224.94805	144.2
[M-H]-	200.95155	136.8
[M+NH4]+	219.99265	153.8
[M+K]+	240.92199	139.4
[M+H-H2O]+	184.95609	129.8
[M+HCOO]-	246.95703	148.2
[M+CH3COO]-	260.97268	182.3
[M+Na-2H]-	222.93350	138.2
[M]+	201.95828	137.3
[M]-	201.95938	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe