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: 67
Patents: 234.0892 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe