CID 53424389

2-butenoic acid, 2-furanylmethyl ester

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CC=CC(=O)OCC1=CC=CO1

InChI

InChI=1S/C9H10O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h2-6H,7H2,1H3

InChIKey

RNOSZJQXPVHHLQ-UHFFFAOYSA-N

Compound name

furan-2-ylmethyl but-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 63
Patents: 166.06299 Da
Monoisotopic Mass: 1.5
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	134.2
[M+Na]+	189.052208	142.0
[M-H]-	165.055714	138.5
[M+NH4]+	184.096813	155.2
[M+K]+	205.026148	142.0
[M+H-H2O]+	149.060250	129.0
[M+HCOO]-	211.061191	158.7
[M+CH3COO]-	225.076841	175.1
[M+Na-2H]-	187.037656	139.9
[M]+	166.06244142	137.5
[M]-	166.06353858	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe