CID 54682930

4-hydroxycoumarin

Structural Information

Molecular Formula

C₉H₆O₃

SMILES

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

InChI

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

InChIKey

VXIXUWQIVKSKSA-UHFFFAOYSA-N

Compound name

4-hydroxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 289
References: 6898
Patents: 162.0317 Da
Monoisotopic Mass: 1.3
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]+	163.03898	126.0
[M+Na]+	185.02092	136.7
[M-H]-	161.02442	131.0
[M+NH4]+	180.06552	146.3
[M+K]+	200.99486	135.2
[M+H-H2O]+	145.02896	120.7
[M+HCOO]-	207.02990	149.0
[M+CH3COO]-	221.04555	173.8
[M+Na-2H]-	183.00637	136.7
[M]+	162.03115	128.0
[M]-	162.03225	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe