CID 8931830

Chembl355539

Structural Information

Molecular Formula

C₁₃H₁₅NO₃

SMILES

CN(C)CC1=CC(=O)OC2=C1C=CC(=C2)OC

InChI

InChI=1S/C13H15NO3/c1-14(2)8-9-6-13(15)17-12-7-10(16-3)4-5-11(9)12/h4-7H,8H2,1-3H3

InChIKey

LXMHUJTYIQLCAN-UHFFFAOYSA-N

Compound name

4-[(dimethylamino)methyl]-7-methoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 233.1052 Da
Monoisotopic Mass: 1.7
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]+	234.11248	149.2
[M+Na]+	256.09442	158.7
[M-H]-	232.09792	156.6
[M+NH4]+	251.13902	167.9
[M+K]+	272.06836	158.5
[M+H-H2O]+	216.10246	142.4
[M+HCOO]-	278.10340	173.8
[M+CH3COO]-	292.11905	198.0
[M+Na-2H]-	254.07987	156.9
[M]+	233.10465	155.3
[M]-	233.10575	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe