CID 901598

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

Structural Information

Molecular Formula
C13H12O4
SMILES
C1=CC=C(C=C1)COC2=COC(=CC2=O)CO
InChI
InChI=1S/C13H12O4/c14-7-11-6-12(15)13(9-16-11)17-8-10-4-2-1-3-5-10/h1-6,9,14H,7-8H2
InChIKey
ZGEXYNBHYVEWKT-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-5-phenylmethoxypyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

364
Patents

232.07356 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08084 147.5
[M+Na]+ 255.06278 156.2
[M-H]- 231.06628 154.2
[M+NH4]+ 250.10738 163.4
[M+K]+ 271.03672 154.4
[M+H-H2O]+ 215.07082 140.3
[M+HCOO]- 277.07176 170.9
[M+CH3COO]- 291.08741 186.3
[M+Na-2H]- 253.04823 155.2
[M]+ 232.07301 150.9
[M]- 232.07411 150.9
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