CID 5316525

Demethylsuberosin

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C

InChI

InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3

InChIKey

FIDUIAPDSKSUGO-UHFFFAOYSA-N

Compound name

7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 9
References: 125
Patents: 230.0943 Da
Monoisotopic Mass: 3.5
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]+	231.10158	149.3
[M+Na]+	253.08352	163.6
[M+NH4]+	248.12812	157.2
[M+K]+	269.05746	157.2
[M-H]-	229.08702	152.6
[M+Na-2H]-	251.06897	154.7
[M]+	230.09375	152.3
[M]-	230.09485	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe