CID 57354215

Dtxsid701284349

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CC=C(C=O)C(C1=CC=CO1)O

InChI

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

InChIKey

BSEXMELCOOVGNF-UHFFFAOYSA-N

Compound name

2-[furan-2-yl(hydroxy)methyl]but-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 166.06299 Da
Monoisotopic Mass: 0.5
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	135.4
[M+Na]+	189.052208	142.3
[M-H]-	165.055714	138.3
[M+NH4]+	184.096813	155.5
[M+K]+	205.026148	141.9
[M+H-H2O]+	149.060250	130.3
[M+HCOO]-	211.061191	157.3
[M+CH3COO]-	225.076841	174.0
[M+Na-2H]-	187.037656	139.3
[M]+	166.06244142	136.2
[M]-	166.06353858	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.