CID 61096

Octyl propionate

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CCCCCCCCOC(=O)CC

InChI

InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-10H2,1-2H3

InChIKey

CEQGYPPMTKWBIU-UHFFFAOYSA-N

Compound name

octyl propanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1
References: 1320
Patents: 186.16199 Da
Monoisotopic Mass: 3.9
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]+	187.169266	147.1
[M+Na]+	209.151208	152.4
[M-H]-	185.154714	146.6
[M+NH4]+	204.195813	167.1
[M+K]+	225.125148	151.7
[M+H-H2O]+	169.159250	141.7
[M+HCOO]-	231.160191	169.0
[M+CH3COO]-	245.175841	185.5
[M+Na-2H]-	207.136656	150.3
[M]+	186.16144142	151.8
[M]-	186.16253858	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe