CID 753

Glycerol

Structural Information

Molecular Formula

C₃H₈O₃

SMILES

C(C(CO)O)O

InChI

InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

InChIKey

PEDCQBHIVMGVHV-UHFFFAOYSA-N

Compound name

propane-1,2,3-triol

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 49000
References: 631014
Patents: 92.04734 Da
Monoisotopic Mass: -1.8
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]+	93.054616	116.7
[M+Na]+	115.036558	123.6
[M-H]-	91.040064	113.2
[M+NH4]+	110.081163	138.2
[M+K]+	131.010498	123.2
[M+H-H2O]+	75.044600	113.1
[M+HCOO]-	137.045541	136.6
[M+CH3COO]-	151.061191	157.0
[M+Na-2H]-	113.022006	122.4
[M]+	92.04679142	114.8
[M]-	92.04788858	114.8

Literature stripe

literature stripe

Patent stripe

patents stripe