CID 3584386

2-(4-chlorophenyl)malonaldehyde

Structural Information

Molecular Formula
C9H7ClO2
SMILES
C1=CC(=CC=C1C(C=O)C=O)Cl
InChI
InChI=1S/C9H7ClO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,8H
InChIKey
BNSJYXRISGHNPY-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)propanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

182.01346 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02074 132.8
[M+Na]+ 205.00268 142.3
[M-H]- 181.00618 136.8
[M+NH4]+ 200.04728 153.7
[M+K]+ 220.97662 138.7
[M+H-H2O]+ 165.01072 128.3
[M+HCOO]- 227.01166 152.8
[M+CH3COO]- 241.02731 179.4
[M+Na-2H]- 202.98813 138.8
[M]+ 182.01291 136.0
[M]- 182.01401 136.0
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