CID 670

1,3-dihydroxyacetone

Structural Information

Molecular Formula

C₃H₆O₃

SMILES

C(C(=O)CO)O

InChI

InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2

InChIKey

RXKJFZQQPQGTFL-UHFFFAOYSA-N

Compound name

1,3-dihydroxypropan-2-one

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 3169
References: 79040
Patents: 90.03169 Da
Monoisotopic Mass: -1.4
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]+	91.038966	114.3
[M+Na]+	113.02091	121.9
[M-H]-	89.024414	112.3
[M+NH4]+	108.06551	136.5
[M+K]+	128.99485	121.8
[M+H-H2O]+	73.028950	110.6
[M+HCOO]-	135.02989	135.9
[M+CH3COO]-	149.04554	158.6
[M+Na-2H]-	111.00636	120.6
[M]+	90.031141	113.6
[M]-	90.032239	113.6

Literature stripe

literature stripe

Patent stripe

patents stripe