CID 551316

Tetrahydrofurfuryl butyrate

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

CCCC(=O)OCC1CCCO1

InChI

InChI=1S/C9H16O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h8H,2-7H2,1H3

InChIKey

DPZVDLFOAZNCBU-UHFFFAOYSA-N

Compound name

oxolan-2-ylmethyl butanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 329
Patents: 172.10994 Da
Monoisotopic Mass: 1.4
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]+	173.117216	139.2
[M+Na]+	195.099158	144.5
[M-H]-	171.102664	142.6
[M+NH4]+	190.143763	159.7
[M+K]+	211.073098	145.5
[M+H-H2O]+	155.107200	133.8
[M+HCOO]-	217.108141	160.5
[M+CH3COO]-	231.123791	177.4
[M+Na-2H]-	193.084606	142.9
[M]+	172.10939142	140.4
[M]-	172.11048858	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe