CID 5282094

5-hydroxyconiferaldehyde

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

COC1=CC(=CC(=C1O)O)/C=C/C=O

InChI

InChI=1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3/b3-2+

InChIKey

IEHPLRVWOHZKCS-NSCUHMNNSA-N

Compound name

(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 15
References: 596
Patents: 194.0579 Da
Monoisotopic Mass: 1.1
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]+	195.065176	137.9
[M+Na]+	217.047118	147.2
[M-H]-	193.050624	139.6
[M+NH4]+	212.091723	156.6
[M+K]+	233.021058	144.3
[M+H-H2O]+	177.055160	132.7
[M+HCOO]-	239.056101	160.4
[M+CH3COO]-	253.071751	178.5
[M+Na-2H]-	215.032566	142.6
[M]+	194.05735142	139.9
[M]-	194.05844858	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe