CID 10584634

3,4-dihydroxyphenyllactic acid methyl ester

Structural Information

Molecular Formula

C₁₀H₁₂O₅

SMILES

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

InChI

InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3

InChIKey

NMAOZVAEJYOPOF-UHFFFAOYSA-N

Compound name

methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 212.06847 Da
Monoisotopic Mass: 0.0
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]+	213.075746	143.7
[M+Na]+	235.057688	150.7
[M-H]-	211.061194	143.7
[M+NH4]+	230.102293	160.4
[M+K]+	251.031628	149.1
[M+H-H2O]+	195.065730	138.3
[M+HCOO]-	257.066671	162.6
[M+CH3COO]-	271.082321	179.7
[M+Na-2H]-	233.043136	146.0
[M]+	212.06792142	144.2
[M]-	212.06901858	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe