CID 81545

7116-48-5

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CCOC(=O)CCC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C12H14O4/c1-2-14-12(13)6-4-9-3-5-10-11(7-9)16-8-15-10/h3,5,7H,2,4,6,8H2,1H3

InChIKey

SHFDGDJEJOHKSV-UHFFFAOYSA-N

Compound name

ethyl 3-(1,3-benzodioxol-5-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 222.0892 Da
Monoisotopic Mass: 2.3
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]+	223.096476	147.7
[M+Na]+	245.078418	155.1
[M-H]-	221.081924	153.3
[M+NH4]+	240.123023	166.2
[M+K]+	261.052358	155.9
[M+H-H2O]+	205.086460	142.3
[M+HCOO]-	267.087401	168.7
[M+CH3COO]-	281.103051	186.9
[M+Na-2H]-	243.063866	153.9
[M]+	222.08865142	152.7
[M]-	222.08974858	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe