CID 3694508

2-(4-chlorophenoxy)malondialdehyde

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1OC(C=O)C=O)Cl

InChI

InChI=1S/C9H7ClO3/c10-7-1-3-8(4-2-7)13-9(5-11)6-12/h1-6,9H

InChIKey

PXSIXELVDKBAKQ-UHFFFAOYSA-N

Compound name

2-(4-chlorophenoxy)propanedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 198.00838 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	199.015656	135.7
[M+Na]+	220.997598	145.1
[M-H]-	197.001104	139.6
[M+NH4]+	216.042203	155.9
[M+K]+	236.971538	142.0
[M+H-H2O]+	181.005640	131.0
[M+HCOO]-	243.006581	155.9
[M+CH3COO]-	257.022231	181.4
[M+Na-2H]-	218.983046	141.7
[M]+	198.00783142	140.4
[M]-	198.00892858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe