CID 81391

6951-08-2

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

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

InChI

InChI=1S/C10H10O4/c1-2-12-10(11)7-3-4-8-9(5-7)14-6-13-8/h3-5H,2,6H2,1H3

InChIKey

JGHXNKLHSHDHDG-UHFFFAOYSA-N

Compound name

ethyl 1,3-benzodioxole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 184
Patents: 194.0579 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]+	195.065176	137.9
[M+Na]+	217.047118	146.2
[M-H]-	193.050624	143.9
[M+NH4]+	212.091723	157.6
[M+K]+	233.021058	147.5
[M+H-H2O]+	177.055160	132.9
[M+HCOO]-	239.056101	159.6
[M+CH3COO]-	253.071751	180.9
[M+Na-2H]-	215.032566	145.3
[M]+	194.05735142	142.2
[M]-	194.05844858	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe