CID 11019032

1,3,4-trihydroxy-3-(hydroxymethyl)butan-2-one

Structural Information

Molecular Formula
C5H10O5
SMILES
C(C(=O)C(CO)(CO)O)O
InChI
InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h6-8,10H,1-3H2
InChIKey
KNWXMEXZFWGIPP-UHFFFAOYSA-N
Compound name
1,3,4-trihydroxy-3-(hydroxymethyl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

150.05283 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.060106 129.9
[M+Na]+ 173.042048 136.1
[M-H]- 149.045554 124.8
[M+NH4]+ 168.086653 148.2
[M+K]+ 189.015988 135.1
[M+H-H2O]+ 133.050090 126.3
[M+HCOO]- 195.051031 146.7
[M+CH3COO]- 209.066681 164.3
[M+Na-2H]- 171.027496 134.9
[M]+ 150.05228142 128.6
[M]- 150.05337858 128.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe