CID 14252350

5-formylferulate

Structural Information

Molecular Formula

C₁₁H₁₀O₅

SMILES

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

InChI

InChI=1S/C11H10O5/c1-16-9-5-7(2-3-10(13)14)4-8(6-12)11(9)15/h2-6,15H,1H3,(H,13,14)/b3-2+

InChIKey

CDBKCIOGROFMEO-NSCUHMNNSA-N

Compound name

(E)-3-(3-formyl-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 4
Patents: 222.05283 Da
Monoisotopic Mass: 1.5
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]+	223.060106	143.8
[M+Na]+	245.042048	152.6
[M-H]-	221.045554	145.4
[M+NH4]+	240.086653	161.1
[M+K]+	261.015988	150.0
[M+H-H2O]+	205.050090	138.4
[M+HCOO]-	267.051031	165.4
[M+CH3COO]-	281.066681	183.8
[M+Na-2H]-	243.027496	146.8
[M]+	222.05228142	146.3
[M]-	222.05337858	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe