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

4
Annotation Hits: 0
References: 345
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]+	173.11722	138.9
[M+Na]+	195.09916	147.7
[M+NH4]+	190.14376	146.5
[M+K]+	211.07310	144.8
[M-H]-	171.10266	140.3
[M+Na-2H]-	193.08461	141.6
[M]+	172.10939	140.2
[M]-	172.11049	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe