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

8
Annotation Hits: 789
References: 5989
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]+	193.049526	133.6
[M+Na]+	215.031468	144.7
[M-H]-	191.034974	138.8
[M+NH4]+	210.076073	152.9
[M+K]+	231.005408	143.6
[M+H-H2O]+	175.039510	128.1
[M+HCOO]-	237.040451	156.5
[M+CH3COO]-	251.056101	180.2
[M+Na-2H]-	213.016916	143.1
[M]+	192.04170142	137.8
[M]-	192.04279858	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe