CID 67590

326-56-7

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

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

InChI

InChI=1S/C9H8O4/c1-11-9(10)6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3

InChIKey

QCHGUEIECOASJU-UHFFFAOYSA-N

Compound name

methyl 1,3-benzodioxole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 158
Patents: 180.04225 Da
Monoisotopic Mass: 1.4
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]+	181.04953	133.4
[M+Na]+	203.03147	145.4
[M+NH4]+	198.07607	141.8
[M+K]+	219.00541	143.0
[M-H]-	179.03497	137.1
[M+Na-2H]-	201.01692	137.5
[M]+	180.04170	136.1
[M]-	180.04280	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe