CID 266588

326-59-0

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

COC(=O)CC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C10H10O4/c1-12-10(11)5-7-2-3-8-9(4-7)14-6-13-8/h2-4H,5-6H2,1H3

InChIKey

HEMYXNDMAAOTCK-UHFFFAOYSA-N

Compound name

methyl 2-(1,3-benzodioxol-5-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 194.0579 Da
Monoisotopic Mass: 1.7
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]+	195.06518	138.0
[M+Na]+	217.04712	149.8
[M+NH4]+	212.09172	146.2
[M+K]+	233.02106	147.1
[M-H]-	193.05062	141.7
[M+Na-2H]-	215.03257	141.8
[M]+	194.05735	140.6
[M]-	194.05845	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe