CID 102647

1561-10-0

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CCC(C)CCC(=O)OCC

InChI

InChI=1S/C9H18O2/c1-4-8(3)6-7-9(10)11-5-2/h8H,4-7H2,1-3H3

InChIKey

XLBBXJVJKKWJTQ-UHFFFAOYSA-N

Compound name

ethyl 4-methylhexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 34
Patents: 158.13068 Da
Monoisotopic Mass: 2.6
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	138.0
[M+Na]+	181.11990	143.9
[M-H]-	157.12340	138.0
[M+NH4]+	176.16450	159.1
[M+K]+	197.09384	144.2
[M+H-H2O]+	141.12794	133.2
[M+HCOO]-	203.12888	159.6
[M+CH3COO]-	217.14453	180.3
[M+Na-2H]-	179.10535	141.0
[M]+	158.13013	141.3
[M]-	158.13123	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe