CID 16617

Isopentyl hexanoate

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CCCCCC(=O)OCCC(C)C

InChI

InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3

InChIKey

XVSZRAWFCDHCBP-UHFFFAOYSA-N

Compound name

3-methylbutyl hexanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 876
Patents: 186.16199 Da
Monoisotopic Mass: 3.7
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]+	187.169266	147.4
[M+Na]+	209.151208	152.5
[M-H]-	185.154714	147.1
[M+NH4]+	204.195813	167.4
[M+K]+	225.125148	152.3
[M+H-H2O]+	169.159250	142.2
[M+HCOO]-	231.160191	168.3
[M+CH3COO]-	245.175841	186.4
[M+Na-2H]-	207.136656	149.3
[M]+	186.16144142	151.5
[M]-	186.16253858	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe