CID 54587545

1310567-98-6

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CCC1=CC=C(O1)/C=C/C(=O)O

InChI

InChI=1S/C9H10O3/c1-2-7-3-4-8(12-7)5-6-9(10)11/h3-6H,2H2,1H3,(H,10,11)/b6-5+

InChIKey

COIVWIYBIUGQGM-AATRIKPKSA-N

Compound name

(E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 166.06299 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]+	167.070266	134.0
[M+Na]+	189.052208	142.2
[M-H]-	165.055714	137.2
[M+NH4]+	184.096813	154.5
[M+K]+	205.026148	141.2
[M+H-H2O]+	149.060250	129.2
[M+HCOO]-	211.061191	156.9
[M+CH3COO]-	225.076841	174.3
[M+Na-2H]-	187.037656	138.5
[M]+	166.06244142	135.9
[M]-	166.06353858	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe