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

3
Annotation Hits: 27
References: 3640
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]+	121.085916	125.1
[M+Na]+	143.067858	131.6
[M-H]-	119.071364	122.7
[M+NH4]+	138.112463	146.2
[M+K]+	159.041798	131.6
[M+H-H2O]+	103.075900	120.9
[M+HCOO]-	165.076841	145.9
[M+CH3COO]-	179.092491	165.6
[M+Na-2H]-	141.053306	130.3
[M]+	120.07809142	125.8
[M]-	120.07918858	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe