CID 1712324

38209-58-4

Structural Information

Molecular Formula

C₁₁H₁₂O₅

SMILES

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

InChI

InChI=1S/C11H12O5/c1-14-8-5-4-7(6-9(8)15-2)10(12)11(13)16-3/h4-6H,1-3H3

InChIKey

RRANFHUAXGKYBS-UHFFFAOYSA-N

Compound name

methyl 2-(3,4-dimethoxyphenyl)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 224.06847 Da
Monoisotopic Mass: 1.8
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]+	225.075746	144.3
[M+Na]+	247.057688	152.6
[M-H]-	223.061194	148.5
[M+NH4]+	242.102293	162.8
[M+K]+	263.031628	152.9
[M+H-H2O]+	207.065730	138.3
[M+HCOO]-	269.066671	167.8
[M+CH3COO]-	283.082321	189.2
[M+Na-2H]-	245.043136	147.9
[M]+	224.06792142	150.3
[M]-	224.06901858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe