CID 9926143

Chembl332154

Structural Information

Molecular Formula

C₁₈H₁₈N₂O₂

SMILES

C1=CC=C(C=C1)NCCNCC2=CC3=C(C=C2)C=CC(=O)O3

InChI

InChI=1S/C18H18N2O2/c21-18-9-8-15-7-6-14(12-17(15)22-18)13-19-10-11-20-16-4-2-1-3-5-16/h1-9,12,19-20H,10-11,13H2

InChIKey

RNNKCHJUBXFBQB-UHFFFAOYSA-N

Compound name

7-[(2-anilinoethylamino)methyl]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 294.13684 Da
Monoisotopic Mass: 3.0
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]+	295.14412	166.5
[M+Na]+	317.12606	173.2
[M-H]-	293.12956	174.5
[M+NH4]+	312.17066	180.6
[M+K]+	333.10000	169.2
[M+H-H2O]+	277.13410	157.5
[M+HCOO]-	339.13504	191.0
[M+CH3COO]-	353.15069	178.1
[M+Na-2H]-	315.11151	175.8
[M]+	294.13629	167.8
[M]-	294.13739	167.8

Literature stripe

literature stripe

Patent stripe

patents stripe