CID 3698706

2-(4-ethoxyphenyl)malondialdehyde

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CCOC1=CC=C(C=C1)C(C=O)C=O

InChI

InChI=1S/C11H12O3/c1-2-14-11-5-3-9(4-6-11)10(7-12)8-13/h3-8,10H,2H2,1H3

InChIKey

UMVPEMMGDFYAMW-UHFFFAOYSA-N

Compound name

2-(4-ethoxyphenyl)propanedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 192.07864 Da
Monoisotopic Mass: 1.4
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]+	193.085916	139.5
[M+Na]+	215.067858	147.2
[M-H]-	191.071364	143.2
[M+NH4]+	210.112463	159.0
[M+K]+	231.041798	145.7
[M+H-H2O]+	175.075900	133.5
[M+HCOO]-	237.076841	163.5
[M+CH3COO]-	251.092491	183.6
[M+Na-2H]-	213.053306	144.8
[M]+	192.07809142	142.8
[M]-	192.07918858	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe