CID 579787

Methyl 3,5-dihydroxyphenylacetate

Structural Information

Molecular Formula

C₉H₁₀O₄

SMILES

COC(=O)CC1=CC(=CC(=C1)O)O

InChI

InChI=1S/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3

InChIKey

LMLSBPHXMGSGCR-UHFFFAOYSA-N

Compound name

methyl 2-(3,5-dihydroxyphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 400
Patents: 182.0579 Da
Monoisotopic Mass: 1.0
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	135.5
[M+Na]+	205.047118	143.8
[M-H]-	181.050624	137.1
[M+NH4]+	200.091723	154.4
[M+K]+	221.021058	142.2
[M+H-H2O]+	165.055160	130.3
[M+HCOO]-	227.056101	157.2
[M+CH3COO]-	241.071751	176.0
[M+Na-2H]-	203.032566	140.1
[M]+	182.05735142	136.8
[M]-	182.05844858	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe