CID 12422952

7735-29-7

Structural Information

Molecular Formula

C₁₃H₂₆O₄

SMILES

CCCCCCCCC(=O)OCCOCCO

InChI

InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-13(15)17-12-11-16-10-9-14/h14H,2-12H2,1H3

InChIKey

ZVOVLKDYBIPZAM-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethoxy)ethyl nonanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 246.1831 Da
Monoisotopic Mass: 2.8
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]+	247.190376	162.3
[M+Na]+	269.172318	166.2
[M-H]-	245.175824	159.9
[M+NH4]+	264.216923	179.1
[M+K]+	285.146258	165.0
[M+H-H2O]+	229.180360	156.3
[M+HCOO]-	291.181301	182.5
[M+CH3COO]-	305.196951	192.7
[M+Na-2H]-	267.157766	163.9
[M]+	246.18255142	168.8
[M]-	246.18364858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe