CID 3849370

2-(4-methoxyphenyl)malondialdehyde

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

COC1=CC=C(C=C1)C(C=O)C=O

InChI

InChI=1S/C10H10O3/c1-13-10-4-2-8(3-5-10)9(6-11)7-12/h2-7,9H,1H3

InChIKey

SXPCHOYAUFFORX-UHFFFAOYSA-N

Compound name

2-(4-methoxyphenyl)propanedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 178.06299 Da
Monoisotopic Mass: 1.0
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]+	179.070266	134.7
[M+Na]+	201.052208	142.9
[M-H]-	177.055714	138.7
[M+NH4]+	196.096813	154.9
[M+K]+	217.026148	141.7
[M+H-H2O]+	161.060250	129.0
[M+HCOO]-	223.061191	159.1
[M+CH3COO]-	237.076841	180.6
[M+Na-2H]-	199.037656	140.6
[M]+	178.06244142	137.7
[M]-	178.06353858	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe