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

3
Annotation Hits: 2
References: 164
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]+	181.049526	132.9
[M+Na]+	203.031468	141.7
[M-H]-	179.034974	139.1
[M+NH4]+	198.076073	153.2
[M+K]+	219.005408	143.3
[M+H-H2O]+	163.039510	128.2
[M+HCOO]-	225.040451	155.0
[M+CH3COO]-	239.056101	177.9
[M+Na-2H]-	201.016916	140.9
[M]+	180.04170142	137.0
[M]-	180.04279858	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe