CID 69351

Propyl octanoate

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CCCCCCCC(=O)OCCC

InChI

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

InChIKey

IDHBLVYDNJDWNO-UHFFFAOYSA-N

Compound name

propyl octanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 1179
Patents: 186.16199 Da
Monoisotopic Mass: 4.0
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]+	187.16927	145.9
[M+Na]+	209.15121	155.3
[M+NH4]+	204.19581	153.0
[M+K]+	225.12515	148.9
[M-H]-	185.15471	144.9
[M+Na-2H]-	207.13666	148.4
[M]+	186.16144	146.7
[M]-	186.16254	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe