CID 122783

8-hydroxycoumarin

Structural Information

Molecular Formula

C₉H₆O₃

SMILES

C1=CC2=C(C(=C1)O)OC(=O)C=C2

InChI

InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H

InChIKey

DPTUTXWBBUARQB-UHFFFAOYSA-N

Compound name

8-hydroxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 17
References: 130
Patents: 162.0317 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]+	163.038976	126.0
[M+Na]+	185.020918	136.7
[M-H]-	161.024424	131.0
[M+NH4]+	180.065523	146.3
[M+K]+	200.994858	135.2
[M+H-H2O]+	145.028960	120.7
[M+HCOO]-	207.029901	149.0
[M+CH3COO]-	221.045551	173.8
[M+Na-2H]-	183.006366	136.7
[M]+	162.03115142	128.0
[M]-	162.03224858	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe