CID 170297

40364-80-5

Structural Information

Molecular Formula
C4H8O3
SMILES
C(C(CO)C=O)O
InChI
InChI=1S/C4H8O3/c5-1-4(2-6)3-7/h1,4,6-7H,2-3H2
InChIKey
SHAAIYJHUTYDST-UHFFFAOYSA-N
Compound name
3-hydroxy-2-(hydroxymethyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

139
Patents

104.04734 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.054616 118.9
[M+Na]+ 127.036558 126.1
[M-H]- 103.040064 116.7
[M+NH4]+ 122.081163 140.6
[M+K]+ 143.010498 125.8
[M+H-H2O]+ 87.044600 115.1
[M+HCOO]- 149.045541 140.3
[M+CH3COO]- 163.061191 161.6
[M+Na-2H]- 125.022006 124.7
[M]+ 104.04679142 118.6
[M]- 104.04788858 118.6
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

patents stripe