CID 5280460

Scopoletin

Structural Information

Molecular Formula

C₁₀H₈O₄

SMILES

COC1=C(C=C2C(=C1)C=CC(=O)O2)O

InChI

InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

InChIKey

RODXRVNMMDRFIK-UHFFFAOYSA-N

Compound name

7-hydroxy-6-methoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 784
References: 5019
Patents: 192.04225 Da
Monoisotopic Mass: 1.5
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]+	193.04953	134.7
[M+Na]+	215.03147	149.7
[M+NH4]+	210.07607	143.2
[M+K]+	231.00541	144.1
[M-H]-	191.03497	138.1
[M+Na-2H]-	213.01692	141.3
[M]+	192.04170	137.9
[M]-	192.04280	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe