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

10
Annotation Hits: 332
References: 184971
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]+	107.070272	119.9
[M+Na]+	129.052214	127.0
[M-H]-	105.055720	117.5
[M+NH4]+	124.096819	141.6
[M+K]+	145.026154	126.8
[M+H-H2O]+	89.060256	115.8
[M+HCOO]-	151.061197	142.0
[M+CH3COO]-	165.076847	161.7
[M+Na-2H]-	127.037662	127.0
[M]+	106.06244742	120.9
[M]-	106.06354458	120.9

Literature stripe

literature stripe

Patent stripe

patents stripe