CID 12506

Tetrahydrofurfuryl acetate

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CC(=O)OCC1CCCO1

InChI

InChI=1S/C7H12O3/c1-6(8)10-5-7-3-2-4-9-7/h7H,2-5H2,1H3

InChIKey

AAQDYYFAFXGBFZ-UHFFFAOYSA-N

Compound name

oxolan-2-ylmethyl acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 1052
Patents: 144.07864 Da
Monoisotopic Mass: 0.5
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]+	145.08592	129.7
[M+Na]+	167.06786	135.8
[M-H]-	143.07136	133.4
[M+NH4]+	162.11246	151.3
[M+K]+	183.04180	137.3
[M+H-H2O]+	127.07590	124.7
[M+HCOO]-	189.07684	151.6
[M+CH3COO]-	203.09249	171.4
[M+Na-2H]-	165.05331	134.5
[M]+	144.07809	130.1
[M]-	144.07919	130.1

Literature stripe

literature stripe

Patent stripe

patents stripe