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

74
Patents

167.9978 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.00508 128.0
[M+Na]+ 190.98702 138.0
[M-H]- 166.99052 132.2
[M+NH4]+ 186.03162 149.5
[M+K]+ 206.96096 134.6
[M+H-H2O]+ 150.99506 123.8
[M+HCOO]- 212.99600 148.3
[M+CH3COO]- 227.01165 176.4
[M+Na-2H]- 188.97247 134.6
[M]+ 167.99725 130.9
[M]- 167.99835 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