CID 529899

80638-48-8

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

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

InChI

InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-7,12H,2-3H2,1H3

InChIKey

KIEATOGEYUWTSR-UHFFFAOYSA-N

Compound name

3-(4-hydroxy-3-methoxyphenyl)propanal

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 52
Patents: 180.07864 Da
Monoisotopic Mass: 0.6
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]+	181.08592	137.2
[M+Na]+	203.06786	149.8
[M+NH4]+	198.11246	144.9
[M+K]+	219.04180	143.7
[M-H]-	179.07136	138.4
[M+Na-2H]-	201.05331	143.2
[M]+	180.07809	139.2
[M]-	180.07919	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe