CID 5281426

Umbelliferone

Structural Information

Molecular Formula

C₉H₆O₃

SMILES

C1=CC(=CC2=C1C=CC(=O)O2)O

InChI

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

InChIKey

ORHBXUUXSCNDEV-UHFFFAOYSA-N

Compound name

7-hydroxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 775
References: 72607
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]+	163.03898	127.1
[M+Na]+	185.02092	142.5
[M+NH4]+	180.06552	136.4
[M+K]+	200.99486	136.3
[M-H]-	161.02442	131.0
[M+Na-2H]-	183.00637	134.7
[M]+	162.03115	130.5
[M]-	162.03225	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe