CID 439435

23028-17-3

Structural Information

Molecular Formula

C₉H₁₀O₅

SMILES

C1=CC(=C(C=C1CC(C(=O)O)O)O)O

InChI

InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)

InChIKey

PAFLSMZLRSPALU-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 289
References: 2968
Patents: 198.05283 Da
Monoisotopic Mass: -0.2
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]+	199.06011	140.5
[M+Na]+	221.04205	150.0
[M+NH4]+	216.08665	145.8
[M+K]+	237.01599	147.7
[M-H]-	197.04555	138.6
[M+Na-2H]-	219.02750	143.2
[M]+	198.05228	140.8
[M]-	198.05338	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe