CID 269588

4-chlorophenylglyoxal hydrate

Structural Information

Molecular Formula
C8H5ClO2
SMILES
C1=CC(=CC=C1C(=O)C=O)Cl
InChI
InChI=1S/C8H5ClO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-5H
InChIKey
XVVGBFGMWMOBLB-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

190
Patents

167.9978 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.005076 128.0
[M+Na]+ 190.987018 138.0
[M-H]- 166.990524 132.2
[M+NH4]+ 186.031623 149.5
[M+K]+ 206.960958 134.6
[M+H-H2O]+ 150.995060 123.8
[M+HCOO]- 212.996001 148.3
[M+CH3COO]- 227.011651 176.4
[M+Na-2H]- 188.972466 134.6
[M]+ 167.99725142 130.9
[M]- 167.99834858 130.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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