CID 81464

Heptyl hexanoate

Structural Information

Molecular Formula

C₁₃H₂₆O₂

SMILES

CCCCCCCOC(=O)CCCCC

InChI

InChI=1S/C13H26O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h3-12H2,1-2H3

InChIKey

QEKCBKVWQYEUGY-UHFFFAOYSA-N

Compound name

heptyl hexanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 267
Patents: 214.19328 Da
Monoisotopic Mass: 4.9
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]+	215.200556	156.3
[M+Na]+	237.182498	160.8
[M-H]-	213.186004	155.5
[M+NH4]+	232.227103	175.3
[M+K]+	253.156438	159.6
[M+H-H2O]+	197.190540	150.6
[M+HCOO]-	259.191481	177.6
[M+CH3COO]-	273.207131	191.6
[M+Na-2H]-	235.167946	158.4
[M]+	214.19273142	161.8
[M]-	214.19382858	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe