CID 8117

Diethylene glycol

Structural Information

Molecular Formula

C₄H₁₀O₃

SMILES

C(COCCO)O

InChI

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

InChIKey

MTHSVFCYNBDYFN-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethoxy)ethanol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 331
References: 118788
Patents: 106.062996 Da
Monoisotopic Mass: -1.3
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]+	107.07027	118.9
[M+Na]+	129.05221	128.4
[M+NH4]+	124.09682	126.2
[M+K]+	145.02615	124.1
[M-H]-	105.05572	117.0
[M+Na-2H]-	127.03766	122.0
[M]+	106.06245	119.4
[M]-	106.06354	119.4

Literature stripe

literature stripe

Patent stripe

patents stripe