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

3170
References

81190
Patents

90.03169 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.