CID 91321

25176-75-4

Structural Information

Molecular Formula

C₁₈H₃₄O₆

SMILES

CCCCCC(=O)OCCOCCOCCOC(=O)CCCCC

InChI

InChI=1S/C18H34O6/c1-3-5-7-9-17(19)23-15-13-21-11-12-22-14-16-24-18(20)10-8-6-4-2/h3-16H2,1-2H3

InChIKey

WPMUZECMAFLDQO-UHFFFAOYSA-N

Compound name

2-[2-(2-hexanoyloxyethoxy)ethoxy]ethyl hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2107
Patents: 346.23553 Da
Monoisotopic Mass: 3.5
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]+	347.242806	188.3
[M+Na]+	369.224748	190.5
[M-H]-	345.228254	186.4
[M+NH4]+	364.269353	198.9
[M+K]+	385.198688	189.9
[M+H-H2O]+	329.232790	180.8
[M+HCOO]-	391.233731	208.0
[M+CH3COO]-	405.249381	213.4
[M+Na-2H]-	367.210196	186.9
[M]+	346.23498142	200.0
[M]-	346.23607858	200.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe