CID 88454

Hexyl propionate

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CCCCCCOC(=O)CC

InChI

InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3

InChIKey

GOKKOFHHJFGZHW-UHFFFAOYSA-N

Compound name

hexyl propanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 2
References: 3096
Patents: 158.13068 Da
Monoisotopic Mass: 2.9
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]+	159.137956	137.7
[M+Na]+	181.119898	143.9
[M-H]-	157.123404	137.7
[M+NH4]+	176.164503	158.9
[M+K]+	197.093838	143.8
[M+H-H2O]+	141.127940	132.8
[M+HCOO]-	203.128881	160.3
[M+CH3COO]-	217.144531	179.5
[M+Na-2H]-	179.105346	142.0
[M]+	158.13013142	141.7
[M]-	158.13122858	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe