CID 3083581

Eugenitin

Structural Information

Molecular Formula

C₁₂H₁₂O₄

SMILES

CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O

InChI

InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3

InChIKey

RGTSAUBIQAKKLC-UHFFFAOYSA-N

Compound name

5-hydroxy-7-methoxy-2,6-dimethylchromen-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 52
Patents: 220.07356 Da
Monoisotopic Mass: 2.5
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]+	221.08084	142.6
[M+Na]+	243.06278	154.6
[M-H]-	219.06628	148.2
[M+NH4]+	238.10738	161.4
[M+K]+	259.03672	153.2
[M+H-H2O]+	203.07082	137.1
[M+HCOO]-	265.07176	164.7
[M+CH3COO]-	279.08741	188.8
[M+Na-2H]-	241.04823	149.6
[M]+	220.07301	148.4
[M]-	220.07411	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe