CID 94215

3-ethoxy-1,2-propanediol

Structural Information

Molecular Formula

C₅H₁₂O₃

SMILES

CCOCC(CO)O

InChI

InChI=1S/C5H12O3/c1-2-8-4-5(7)3-6/h5-7H,2-4H2,1H3

InChIKey

LOSWWGJGSSQDKH-UHFFFAOYSA-N

Compound name

3-ethoxypropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 27
References: 2658
Patents: 120.07864 Da
Monoisotopic Mass: -0.9
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]+	121.08592	123.8
[M+Na]+	143.06786	132.7
[M+NH4]+	138.11246	130.8
[M+K]+	159.04180	129.0
[M-H]-	119.07136	121.6
[M+Na-2H]-	141.05331	126.2
[M]+	120.07809	124.1
[M]-	120.07919	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe