CID 5412913

7-hydroxy-6-methylcoumarin

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

CC1=CC2=C(C=C1O)OC(=O)C=C2

InChI

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

InChIKey

QWQWBHZHRMHXOC-UHFFFAOYSA-N

Compound name

7-hydroxy-6-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
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]+	177.054626	130.5
[M+Na]+	199.036568	141.7
[M-H]-	175.040074	135.8
[M+NH4]+	194.081173	150.6
[M+K]+	215.010508	140.0
[M+H-H2O]+	159.044610	125.3
[M+HCOO]-	221.045551	153.2
[M+CH3COO]-	235.061201	178.0
[M+Na-2H]-	197.022016	140.0
[M]+	176.04680142	133.3
[M]-	176.04789858	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe