CID 12170

Furfuryl acetate

Structural Information

Molecular Formula

C₇H₈O₃

SMILES

CC(=O)OCC1=CC=CO1

InChI

InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3

InChIKey

CKOYRRWBOKMNRG-UHFFFAOYSA-N

Compound name

furan-2-ylmethyl acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 2389
Patents: 140.04735 Da
Monoisotopic Mass: 0.7
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]+	141.05463	125.6
[M+Na]+	163.03657	133.9
[M-H]-	139.04007	130.2
[M+NH4]+	158.08117	147.7
[M+K]+	179.01051	135.1
[M+H-H2O]+	123.04461	120.7
[M+HCOO]-	185.04555	150.6
[M+CH3COO]-	199.06120	170.6
[M+Na-2H]-	161.02202	132.5
[M]+	140.04680	129.0
[M]-	140.04790	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe