CID 5281871

Caffeic aldehyde

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

C1=CC(=C(C=C1/C=C/C=O)O)O

InChI

InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1+

InChIKey

AXMVYSVVTMKQSL-OWOJBTEDSA-N

Compound name

(E)-3-(3,4-dihydroxyphenyl)prop-2-enal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 247
Patents: 164.04735 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]+	165.05463	132.7
[M+Na]+	187.03657	145.1
[M+NH4]+	182.08117	140.0
[M+K]+	203.01051	139.3
[M-H]-	163.04007	133.1
[M+Na-2H]-	185.02202	138.2
[M]+	164.04680	134.3
[M]-	164.04790	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe