CID 234556

2-(hydroxymethyl)-5-methoxy-4h-pyran-4-one

Structural Information

Molecular Formula
C7H8O4
SMILES
COC1=COC(=CC1=O)CO
InChI
InChI=1S/C7H8O4/c1-10-7-4-11-5(3-8)2-6(7)9/h2,4,8H,3H2,1H3
InChIKey
RLWWKLWEBQOOAB-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-5-methoxypyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

106
Patents

156.04225 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04953 125.5
[M+Na]+ 179.03147 135.4
[M-H]- 155.03497 129.4
[M+NH4]+ 174.07607 145.0
[M+K]+ 195.00541 135.6
[M+H-H2O]+ 139.03951 120.3
[M+HCOO]- 201.04045 149.4
[M+CH3COO]- 215.05610 172.3
[M+Na-2H]- 177.01692 134.0
[M]+ 156.04170 129.3
[M]- 156.04280 129.3
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