CID 227975

Dimethyl 2,3-dihydroxyterephthalate

Structural Information

Molecular Formula

C₁₀H₁₀O₆

SMILES

COC(=O)C1=C(C(=C(C=C1)C(=O)OC)O)O

InChI

InChI=1S/C10H10O6/c1-15-9(13)5-3-4-6(10(14)16-2)8(12)7(5)11/h3-4,11-12H,1-2H3

InChIKey

STWMCBFQCITJQM-UHFFFAOYSA-N

Compound name

dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 53
Patents: 226.04774 Da
Monoisotopic Mass: 2.0
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]+	227.05502	143.2
[M+Na]+	249.03696	151.8
[M-H]-	225.04046	145.1
[M+NH4]+	244.08156	160.4
[M+K]+	265.01090	151.3
[M+H-H2O]+	209.04500	137.8
[M+HCOO]-	271.04594	164.1
[M+CH3COO]-	285.06159	184.2
[M+Na-2H]-	247.02241	145.6
[M]+	226.04719	146.8
[M]-	226.04829	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe