CID 7131018

91902-94-2

Structural Information

Molecular Formula

C₁₃H₁₂O₃

SMILES

CCC1=C(C2=CC=CC=C2O1)/C=C/C(=O)O

InChI

InChI=1S/C13H12O3/c1-2-11-10(7-8-13(14)15)9-5-3-4-6-12(9)16-11/h3-8H,2H2,1H3,(H,14,15)/b8-7+

InChIKey

FQMDNBOMVIMWDA-BQYQJAHWSA-N

Compound name

(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 216.07864 Da
Monoisotopic Mass: 3.1
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]+	217.085916	145.6
[M+Na]+	239.067858	155.5
[M-H]-	215.071364	150.2
[M+NH4]+	234.112463	165.5
[M+K]+	255.041798	152.7
[M+H-H2O]+	199.075900	140.5
[M+HCOO]-	261.076841	168.6
[M+CH3COO]-	275.092491	184.8
[M+Na-2H]-	237.053306	151.2
[M]+	216.07809142	149.7
[M]-	216.07918858	149.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.