CID 145761

4732-70-1

Structural Information

Molecular Formula

C₁₀H₁₀O₅

SMILES

COC1=C(C=C(C=C1)C(=O)C(=O)O)OC

InChI

InChI=1S/C10H10O5/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13/h3-5H,1-2H3,(H,12,13)

InChIKey

BMGOAOMKRNIFAM-UHFFFAOYSA-N

Compound name

2-(3,4-dimethoxyphenyl)-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 388
Patents: 210.05283 Da
Monoisotopic Mass: 1.5
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]+	211.06011	140.3
[M+Na]+	233.04205	148.4
[M-H]-	209.04555	143.1
[M+NH4]+	228.08665	158.4
[M+K]+	249.01599	148.0
[M+H-H2O]+	193.05009	134.6
[M+HCOO]-	255.05103	162.5
[M+CH3COO]-	269.06668	184.4
[M+Na-2H]-	231.02750	143.8
[M]+	210.05228	144.1
[M]-	210.05338	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe