CID 12463893

3-chlorophenylglyoxal hydrate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
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

No literature data available for this compound.

Patent stripe

patents stripe