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

6
Annotation Hits: 152
References: 3958
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]+	183.065176	136.1
[M+Na]+	205.047118	143.9
[M-H]-	181.050624	136.2
[M+NH4]+	200.091723	154.2
[M+K]+	221.021058	141.3
[M+H-H2O]+	165.055160	131.1
[M+HCOO]-	227.056101	156.2
[M+CH3COO]-	241.071751	174.2
[M+Na-2H]-	203.032566	140.2
[M]+	182.05735142	135.6
[M]-	182.05844858	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe