CID 4664937

2-(3-chlorophenoxy)malondialdehyde

Structural Information

Molecular Formula
C9H7ClO3
SMILES
C1=CC(=CC(=C1)Cl)OC(C=O)C=O
InChI
InChI=1S/C9H7ClO3/c10-7-2-1-3-8(4-7)13-9(5-11)6-12/h1-6,9H
InChIKey
UPJGTUJTUQQRNA-UHFFFAOYSA-N
Compound name
2-(3-chlorophenoxy)propanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

198.00838 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01566 135.7
[M+Na]+ 220.99760 145.1
[M-H]- 197.00110 139.6
[M+NH4]+ 216.04220 155.9
[M+K]+ 236.97154 142.0
[M+H-H2O]+ 181.00564 131.0
[M+HCOO]- 243.00658 155.9
[M+CH3COO]- 257.02223 181.4
[M+Na-2H]- 218.98305 141.7
[M]+ 198.00783 140.4
[M]- 198.00893 140.4
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