CID 61137

Butyl valerate

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CCCCC(=O)OCCCC

InChI

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

InChIKey

OKJADYKTJJGKDX-UHFFFAOYSA-N

Compound name

butyl pentanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 4418
Patents: 158.13068 Da
Monoisotopic Mass: 2.7
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]+	159.13796	137.7
[M+Na]+	181.11990	143.9
[M-H]-	157.12340	137.7
[M+NH4]+	176.16450	158.9
[M+K]+	197.09384	143.8
[M+H-H2O]+	141.12794	132.8
[M+HCOO]-	203.12888	160.3
[M+CH3COO]-	217.14453	179.5
[M+Na-2H]-	179.10535	142.0
[M]+	158.13013	141.7
[M]-	158.13123	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe