CID 107582

4728-04-5

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC(=O)C(=CC1=CC=CO1)C(=O)C

InChI

InChI=1S/C10H10O3/c1-7(11)10(8(2)12)6-9-4-3-5-13-9/h3-6H,1-2H3

InChIKey

LYUYRWISWALFBB-UHFFFAOYSA-N

Compound name

3-(furan-2-ylmethylidene)pentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 178.06299 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]+	179.07027	138.1
[M+Na]+	201.05221	145.2
[M-H]-	177.05571	142.4
[M+NH4]+	196.09681	158.3
[M+K]+	217.02615	145.3
[M+H-H2O]+	161.06025	133.0
[M+HCOO]-	223.06119	160.4
[M+CH3COO]-	237.07684	179.7
[M+Na-2H]-	199.03766	140.8
[M]+	178.06244	139.9
[M]-	178.06354	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe