CID 131752876

Pratenol a

Structural Information

Molecular Formula
C14H12O5
SMILES
CC1(C(=CC(=O)O1)C2=COC3=C(C2)C=CC(=C3)O)O
InChI
InChI=1S/C14H12O5/c1-14(17)11(6-13(16)19-14)9-4-8-2-3-10(15)5-12(8)18-7-9/h2-3,5-7,15,17H,4H2,1H3
InChIKey
AICICGKRUHSXCE-UHFFFAOYSA-N
Compound name
5-hydroxy-4-(7-hydroxy-4H-chromen-3-yl)-5-methylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

260.06848 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07576 153.5
[M+Na]+ 283.05770 163.5
[M-H]- 259.06120 161.0
[M+NH4]+ 278.10230 171.4
[M+K]+ 299.03164 162.2
[M+H-H2O]+ 243.06574 148.5
[M+HCOO]- 305.06668 171.9
[M+CH3COO]- 319.08233 166.8
[M+Na-2H]- 281.04315 159.6
[M]+ 260.06793 155.6
[M]- 260.06903 155.6
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

No patent data available for this compound.