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

70
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 129.2
[M+Na]+ 190.98702 143.5
[M+NH4]+ 186.03162 138.2
[M+K]+ 206.96096 136.7
[M-H]- 166.99052 131.1
[M+Na-2H]- 188.97247 136.8
[M]+ 167.99725 132.1
[M]- 167.99835 132.1
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