CID 264121

3-(2-bromoethyl)coumarin

Structural Information

Molecular Formula

C₁₁H₉BrO₂

SMILES

C1=CC=C2C(=C1)C=C(C(=O)O2)CCBr

InChI

InChI=1S/C11H9BrO2/c12-6-5-9-7-8-3-1-2-4-10(8)14-11(9)13/h1-4,7H,5-6H2

InChIKey

KWYQUOMBGREDBP-UHFFFAOYSA-N

Compound name

3-(2-bromoethyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 251.97859 Da
Monoisotopic Mass: 2.9
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]+	252.98587	141.7
[M+Na]+	274.96781	147.6
[M+NH4]+	270.01241	147.5
[M+K]+	290.94175	146.5
[M-H]-	250.97131	144.6
[M+Na-2H]-	272.95326	146.3
[M]+	251.97804	142.4
[M]-	251.97914	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe