CID 348154

Dihydrocaffeic acid

Structural Information

Molecular Formula

C₉H₁₀O₄

SMILES

C1=CC(=C(C=C1CCC(=O)O)O)O

InChI

InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)

InChIKey

DZAUWHJDUNRCTF-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 152
References: 4223
Patents: 182.0579 Da
Monoisotopic Mass: -0.5
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]+	183.06518	136.1
[M+Na]+	205.04712	143.9
[M-H]-	181.05062	136.2
[M+NH4]+	200.09172	154.2
[M+K]+	221.02106	141.3
[M+H-H2O]+	165.05516	131.1
[M+HCOO]-	227.05610	156.2
[M+CH3COO]-	241.07175	174.2
[M+Na-2H]-	203.03257	140.2
[M]+	182.05735	135.6
[M]-	182.05845	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe