CID 5355639

5-methylumbelliferone

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

CC1=CC(=CC2=C1C=CC(=O)O2)O

InChI

InChI=1S/C10H8O3/c1-6-4-7(11)5-9-8(6)2-3-10(12)13-9/h2-5,11H,1H3

InChIKey

QNDMQTVAGWUUDS-UHFFFAOYSA-N

Compound name

7-hydroxy-5-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 56
Patents: 176.04735 Da
Monoisotopic Mass: 1.9
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]+	177.05463	131.5
[M+Na]+	199.03657	147.0
[M+NH4]+	194.08117	140.5
[M+K]+	215.01051	140.8
[M-H]-	175.04007	135.4
[M+Na-2H]-	197.02202	138.5
[M]+	176.04680	134.9
[M]-	176.04790	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe