CID 5280802

Sinapaldehyde

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

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

InChI

InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+

InChIKey

CDICDSOGTRCHMG-ONEGZZNKSA-N

Compound name

(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 22
References: 1277
Patents: 208.07356 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]+	209.080836	141.6
[M+Na]+	231.062778	151.0
[M-H]-	207.066284	144.6
[M+NH4]+	226.107383	160.5
[M+K]+	247.036718	148.8
[M+H-H2O]+	191.070820	136.1
[M+HCOO]-	253.071761	165.3
[M+CH3COO]-	267.087411	184.0
[M+Na-2H]-	229.048226	146.4
[M]+	208.07301142	145.9
[M]-	208.07410858	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe