CID 5376274

24393-66-6

Structural Information

Molecular Formula

C₁₂H₁₂O₄

SMILES

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

InChI

InChI=1S/C12H12O4/c1-2-14-12(13)6-4-9-3-5-10-11(7-9)16-8-15-10/h3-7H,2,8H2,1H3/b6-4+

InChIKey

PTMOFMXIIKUMTA-GQCTYLIASA-N

Compound name

ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 41
Patents: 220.07356 Da
Monoisotopic Mass: 2.7
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]+	221.080836	146.6
[M+Na]+	243.062778	154.5
[M-H]-	219.066284	152.3
[M+NH4]+	238.107383	165.2
[M+K]+	259.036718	154.6
[M+H-H2O]+	203.070820	141.4
[M+HCOO]-	265.071761	167.8
[M+CH3COO]-	279.087411	185.5
[M+Na-2H]-	241.048226	152.9
[M]+	220.07301142	150.9
[M]-	220.07410858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe