CID 79539

Propionic acid, ester with tetrahydro-2-furanpropanol

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCC(=O)OCCCC1CCCO1

InChI

InChI=1S/C10H18O3/c1-2-10(11)13-8-4-6-9-5-3-7-12-9/h9H,2-8H2,1H3

InChIKey

KGIYJNULNMGXOT-UHFFFAOYSA-N

Compound name

3-(oxolan-2-yl)propyl propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 186.1256 Da
Monoisotopic Mass: 1.7
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]+	187.132876	143.9
[M+Na]+	209.114818	148.8
[M-H]-	185.118324	147.1
[M+NH4]+	204.159423	163.9
[M+K]+	225.088758	149.5
[M+H-H2O]+	169.122860	138.4
[M+HCOO]-	231.123801	164.9
[M+CH3COO]-	245.139451	180.5
[M+Na-2H]-	207.100266	147.1
[M]+	186.12505142	145.5
[M]-	186.12614858	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe