CID 121894

4-bromomethyl-7-methoxycoumarin

Structural Information

Molecular Formula

C₁₁H₉BrO₃

SMILES

COC1=CC2=C(C=C1)C(=CC(=O)O2)CBr

InChI

InChI=1S/C11H9BrO3/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5H,6H2,1H3

InChIKey

CTENSLORRMFPDH-UHFFFAOYSA-N

Compound name

4-(bromomethyl)-7-methoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 35
References: 440
Patents: 267.9735 Da
Monoisotopic Mass: 2.4
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]+	268.98078	144.7
[M+Na]+	290.96272	150.5
[M+NH4]+	286.00732	150.0
[M+K]+	306.93666	150.0
[M-H]-	266.96622	147.1
[M+Na-2H]-	288.94817	148.6
[M]+	267.97295	145.2
[M]-	267.97405	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe