CID 5320192

Armillarisin a

Structural Information

Molecular Formula
C12H10O5
SMILES
CC(=O)C1=CC2=C(C=C(C=C2OC1=O)O)CO
InChI
InChI=1S/C12H10O5/c1-6(14)9-4-10-7(5-13)2-8(15)3-11(10)17-12(9)16/h2-4,13,15H,5H2,1H3
InChIKey
XVZWWNMZVZWQKU-UHFFFAOYSA-N
Compound name
3-acetyl-7-hydroxy-5-(hydroxymethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

98
Patents

234.05283 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.060106 145.3
[M+Na]+ 257.042048 155.7
[M-H]- 233.045554 149.1
[M+NH4]+ 252.086653 162.1
[M+K]+ 273.015988 153.9
[M+H-H2O]+ 217.050090 139.7
[M+HCOO]- 279.051031 165.2
[M+CH3COO]- 293.066681 187.6
[M+Na-2H]- 255.027496 151.3
[M]+ 234.05228142 148.9
[M]- 234.05337858 148.9
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