CID 69350

Heptyl heptanoate

Structural Information

Molecular Formula

C₁₄H₂₈O₂

SMILES

CCCCCCCOC(=O)CCCCCC

InChI

InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3

InChIKey

QOIIBPAJVWFEPE-UHFFFAOYSA-N

Compound name

heptyl heptanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 230
Patents: 228.20892 Da
Monoisotopic Mass: 5.4
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]+	229.21620	160.9
[M+Na]+	251.19814	165.0
[M-H]-	227.20164	159.9
[M+NH4]+	246.24274	179.3
[M+K]+	267.17208	163.5
[M+H-H2O]+	211.20618	155.0
[M+HCOO]-	273.20712	181.8
[M+CH3COO]-	287.22277	194.6
[M+Na-2H]-	249.18359	162.5
[M]+	228.20837	166.8
[M]-	228.20947	166.8

Literature stripe

literature stripe

Patent stripe

patents stripe