CID 80175

3-pentanone, 1,5-di-2-furanyl-

Structural Information

Molecular Formula

C₁₃H₁₄O₃

SMILES

C1=COC(=C1)CCC(=O)CCC2=CC=CO2

InChI

InChI=1S/C13H14O3/c14-11(5-7-12-3-1-9-15-12)6-8-13-4-2-10-16-13/h1-4,9-10H,5-8H2

InChIKey

PUKWJEYNRZPXEX-UHFFFAOYSA-N

Compound name

1,5-bis(furan-2-yl)pentan-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 13
Patents: 218.0943 Da
Monoisotopic Mass: 1.9
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]+	219.101576	148.0
[M+Na]+	241.083518	155.9
[M-H]-	217.087024	156.3
[M+NH4]+	236.128123	167.1
[M+K]+	257.057458	156.0
[M+H-H2O]+	201.091560	142.6
[M+HCOO]-	263.092501	173.6
[M+CH3COO]-	277.108151	185.3
[M+Na-2H]-	239.068966	153.0
[M]+	218.09375142	153.9
[M]-	218.09484858	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe