CID 100613

3,4-furandimethanol, diacetate

Structural Information

Molecular Formula

C₁₀H₁₂O₅

SMILES

CC(=O)OCC1=COC=C1COC(=O)C

InChI

InChI=1S/C10H12O5/c1-7(11)14-5-9-3-13-4-10(9)6-15-8(2)12/h3-4H,5-6H2,1-2H3

InChIKey

BNXMUMXYSWMXEC-UHFFFAOYSA-N

Compound name

[4-(acetyloxymethyl)furan-3-yl]methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 212.06847 Da
Monoisotopic Mass: 0.4
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]+	213.075746	143.9
[M+Na]+	235.057688	151.7
[M-H]-	211.061194	148.4
[M+NH4]+	230.102293	163.1
[M+K]+	251.031628	153.0
[M+H-H2O]+	195.065730	138.5
[M+HCOO]-	257.066671	167.5
[M+CH3COO]-	271.082321	184.4
[M+Na-2H]-	233.043136	147.4
[M]+	212.06792142	150.3
[M]-	212.06901858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe