CID 79628

5488-16-4

Structural Information

Molecular Formula

C₁₀H₁₀O₆

SMILES

C1=C(C(=CC(=C1O)CC(=O)O)O)CC(=O)O

InChI

InChI=1S/C10H10O6/c11-7-1-5(3-9(13)14)8(12)2-6(7)4-10(15)16/h1-2,11-12H,3-4H2,(H,13,14)(H,15,16)

InChIKey

MCLKERLHVBEZIW-UHFFFAOYSA-N

Compound name

2-[4-(carboxymethyl)-2,5-dihydroxyphenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 287
Patents: 226.04774 Da
Monoisotopic Mass: 0.1
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]+	227.05502	144.6
[M+Na]+	249.03696	152.1
[M-H]-	225.04046	143.5
[M+NH4]+	244.08156	160.0
[M+K]+	265.01090	149.8
[M+H-H2O]+	209.04500	139.4
[M+HCOO]-	271.04594	162.3
[M+CH3COO]-	285.06159	181.0
[M+Na-2H]-	247.02241	145.8
[M]+	226.04719	144.5
[M]-	226.04829	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe