CID 6080366

3-furfuracrylic acid

Structural Information

Molecular Formula

C₈H₈O₃

SMILES

C1=COC(=C1)C/C=C/C(=O)O

InChI

InChI=1S/C8H8O3/c9-8(10)5-1-3-7-4-2-6-11-7/h1-2,4-6H,3H2,(H,9,10)/b5-1+

InChIKey

JKZFRKHYUVIIFN-ORCRQEGFSA-N

Compound name

(E)-4-(furan-2-yl)but-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 159
Patents: 152.04735 Da
Monoisotopic Mass: 1.3
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]+	153.05463	130.0
[M+Na]+	175.03657	137.7
[M-H]-	151.04007	133.0
[M+NH4]+	170.08117	150.8
[M+K]+	191.01051	137.0
[M+H-H2O]+	135.04461	125.1
[M+HCOO]-	197.04555	153.3
[M+CH3COO]-	211.06120	170.1
[M+Na-2H]-	173.02202	135.8
[M]+	152.04680	131.2
[M]-	152.04790	131.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe