CID 689043

Caffeic acid

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

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

InChI

InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

InChIKey

QAIPRVGONGVQAS-DUXPYHPUSA-N

Compound name

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 3673
References: 49199
Patents: 180.04225 Da
Monoisotopic Mass: 1.2
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]+	181.04953	136.4
[M+Na]+	203.03147	147.4
[M+NH4]+	198.07607	142.6
[M+K]+	219.00541	143.4
[M-H]-	179.03497	135.6
[M+Na-2H]-	201.01692	140.5
[M]+	180.04170	137.4
[M]-	180.04280	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe