CID 5900716

Chembl3909388

Structural Information

Molecular Formula

C₁₇H₁₅NO₂

SMILES

CN(C)C1=CC=C(C=C1)/C=C/2\C(=O)C3=CC=CC=C3O2

InChI

InChI=1S/C17H15NO2/c1-18(2)13-9-7-12(8-10-13)11-16-17(19)14-5-3-4-6-15(14)20-16/h3-11H,1-2H3/b16-11+

InChIKey

BDLCKVSBCPDQJX-LFIBNONCSA-N

Compound name

(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-benzofuran-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2
Patents: 265.1103 Da
Monoisotopic Mass: 3.7
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]+	266.11758	160.4
[M+Na]+	288.09952	168.8
[M-H]-	264.10302	170.4
[M+NH4]+	283.14412	179.0
[M+K]+	304.07346	166.0
[M+H-H2O]+	248.10756	153.3
[M+HCOO]-	310.10850	184.4
[M+CH3COO]-	324.12415	202.4
[M+Na-2H]-	286.08497	164.6
[M]+	265.10975	162.3
[M]-	265.11085	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe