CID 9869622

3-hydroxy-2-(hydroxymethyl)-4h-pyran-4-one

Structural Information

Molecular Formula
C6H6O4
SMILES
C1=COC(=C(C1=O)O)CO
InChI
InChI=1S/C6H6O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,7,9H,3H2
InChIKey
MOHHRUXIPJXZBS-UHFFFAOYSA-N
Compound name
3-hydroxy-2-(hydroxymethyl)pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

142.02661 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.03389 121.7
[M+Na]+ 165.01583 131.6
[M-H]- 141.01933 124.4
[M+NH4]+ 160.06043 141.1
[M+K]+ 180.98977 131.1
[M+H-H2O]+ 125.02387 117.0
[M+HCOO]- 187.02481 144.5
[M+CH3COO]- 201.04046 166.7
[M+Na-2H]- 163.00128 130.2
[M]+ 142.02606 123.3
[M]- 142.02716 123.3
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