CID 5317700

Aloesone

Structural Information

Molecular Formula
C13H12O4
SMILES
CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O
InChI
InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3
InChIKey
JHELBXAAAYUKCT-UHFFFAOYSA-N
Compound name
7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

72
Patents

232.07356 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08084 146.3
[M+Na]+ 255.06278 156.9
[M-H]- 231.06628 151.4
[M+NH4]+ 250.10738 164.1
[M+K]+ 271.03672 155.1
[M+H-H2O]+ 215.07082 140.6
[M+HCOO]- 277.07176 167.3
[M+CH3COO]- 291.08741 190.7
[M+Na-2H]- 253.04823 152.3
[M]+ 232.07301 150.7
[M]- 232.07411 150.7
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