CID 104170

Decyl hexanoate

Structural Information

Molecular Formula

C₁₆H₃₂O₂

SMILES

CCCCCCCCCCOC(=O)CCCCC

InChI

InChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3-15H2,1-2H3

InChIKey

QNKHVQVPARQEKZ-UHFFFAOYSA-N

Compound name

decyl hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 134
Patents: 256.24023 Da
Monoisotopic Mass: 6.5
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]+	257.24751	167.9
[M+Na]+	279.22945	176.3
[M+NH4]+	274.27405	174.2
[M+K]+	295.20339	168.7
[M-H]-	255.23295	166.7
[M+Na-2H]-	277.21490	169.1
[M]+	256.23968	168.5
[M]-	256.24078	168.5

Literature stripe

literature stripe

Patent stripe

patents stripe