CID 15896064

Chembl3966522

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

CNCC1=CC(=O)OC2=C1C=CC(=C2)O

InChI

InChI=1S/C11H11NO3/c1-12-6-7-4-11(14)15-10-5-8(13)2-3-9(7)10/h2-5,12-13H,6H2,1H3

InChIKey

JQLGMEHNJJQLNB-UHFFFAOYSA-N

Compound name

7-hydroxy-4-(methylaminomethyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 205.0739 Da
Monoisotopic Mass: 0.9
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]+	206.08118	140.2
[M+Na]+	228.06312	150.0
[M-H]-	204.06662	145.0
[M+NH4]+	223.10772	158.6
[M+K]+	244.03706	147.9
[M+H-H2O]+	188.07116	134.2
[M+HCOO]-	250.07210	163.5
[M+CH3COO]-	264.08775	186.1
[M+Na-2H]-	226.04857	149.3
[M]+	205.07335	142.5
[M]-	205.07445	142.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.