CID 5318230

Aloesol

Structural Information

Molecular Formula
C13H14O4
SMILES
CC1=CC(=CC2=C1C(=O)C=C(O2)CC(C)O)O
InChI
InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3
InChIKey
ZYCNQWOKCMJKEZ-UHFFFAOYSA-N
Compound name
7-hydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

103
Patents

234.0892 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09648 148.7
[M+Na]+ 257.07842 158.5
[M-H]- 233.08192 152.3
[M+NH4]+ 252.12302 165.7
[M+K]+ 273.05236 156.4
[M+H-H2O]+ 217.08646 143.1
[M+HCOO]- 279.08740 167.8
[M+CH3COO]- 293.10305 189.1
[M+Na-2H]- 255.06387 154.0
[M]+ 234.08865 151.8
[M]- 234.08975 151.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.