CID 49591

6-bromo-3-(4-pyridyl)coumarin

Structural Information

Molecular Formula

C₁₄H₈BrNO₂

SMILES

C1=CC2=C(C=C1Br)C=C(C(=O)O2)C3=CC=NC=C3

InChI

InChI=1S/C14H8BrNO2/c15-11-1-2-13-10(7-11)8-12(14(17)18-13)9-3-5-16-6-4-9/h1-8H

InChIKey

GGVUGCIQDIGPSB-UHFFFAOYSA-N

Compound name

6-bromo-3-pyridin-4-ylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.97385 Da
Monoisotopic Mass: 3.2
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]+	301.981126	156.9
[M+Na]+	323.963068	170.3
[M-H]-	299.966574	166.9
[M+NH4]+	319.007673	174.3
[M+K]+	339.937008	159.7
[M+H-H2O]+	283.971110	155.6
[M+HCOO]-	345.972051	176.9
[M+CH3COO]-	359.987701	171.9
[M+Na-2H]-	321.948516	167.1
[M]+	300.97330142	177.6
[M]-	300.97439858	177.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.