CID 24971121

Chembl497401

Structural Information

Molecular Formula

C₁₇H₁₃BrO₅

SMILES

C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OCCBr)O

InChI

InChI=1S/C17H13BrO5/c18-5-6-22-12-7-14(20)16-15(8-12)23-9-13(17(16)21)10-1-3-11(19)4-2-10/h1-4,7-9,19-20H,5-6H2

InChIKey

RPGUCXCYSZETNW-UHFFFAOYSA-N

Compound name

7-(2-bromoethoxy)-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 375.99463 Da
Monoisotopic Mass: 3.8
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]+	377.00191	176.6
[M+Na]+	398.98385	188.4
[M-H]-	374.98735	185.3
[M+NH4]+	394.02845	191.0
[M+K]+	414.95779	177.9
[M+H-H2O]+	358.99189	174.8
[M+HCOO]-	420.99283	194.0
[M+CH3COO]-	435.00848	208.5
[M+Na-2H]-	396.96930	182.8
[M]+	375.99408	198.9
[M]-	375.99518	198.9

Literature stripe

literature stripe

Patent stripe

patents stripe