CID 94381

Coumarin 7

Structural Information

Molecular Formula

C₂₀H₁₉N₃O₂

SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4N3

InChI

InChI=1S/C20H19N3O2/c1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19/h5-12H,3-4H2,1-2H3,(H,21,22)

InChIKey

GOLORTLGFDVFDW-UHFFFAOYSA-N

Compound name

3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 34
References: 86090
Patents: 333.14774 Da
Monoisotopic Mass: 4.0
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]+	334.15502	179.1
[M+Na]+	356.13696	189.3
[M-H]-	332.14046	186.6
[M+NH4]+	351.18156	192.5
[M+K]+	372.11090	184.3
[M+H-H2O]+	316.14500	169.5
[M+HCOO]-	378.14594	199.9
[M+CH3COO]-	392.16159	190.6
[M+Na-2H]-	354.12241	184.8
[M]+	333.14719	183.8
[M]-	333.14829	183.8

Literature stripe

literature stripe

Patent stripe

patents stripe