CID 5280567

4-methylumbelliferone

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)O

InChI

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

InChIKey

HSHNITRMYYLLCV-UHFFFAOYSA-N

Compound name

7-hydroxy-4-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1511
References: 24238
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	130.5
[M+Na]+	199.03657	141.7
[M-H]-	175.04007	135.8
[M+NH4]+	194.08117	150.6
[M+K]+	215.01051	140.0
[M+H-H2O]+	159.04461	125.3
[M+HCOO]-	221.04555	153.2
[M+CH3COO]-	235.06120	178.0
[M+Na-2H]-	197.02202	140.0
[M]+	176.04680	133.3
[M]-	176.04790	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe