CID 10738888

Mpac-br

Structural Information

Molecular Formula

C₂₀H₂₀BrNO₂

SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=C(C=C3)CBr

InChI

InChI=1S/C20H20BrNO2/c1-3-22(4-2)17-10-9-16-11-18(20(23)24-19(16)12-17)15-7-5-14(13-21)6-8-15/h5-12H,3-4,13H2,1-2H3

InChIKey

WTCCANMBFQWZMY-UHFFFAOYSA-N

Compound name

3-[4-(bromomethyl)phenyl]-7-(diethylamino)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 385.06775 Da
Monoisotopic Mass: 5.0
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]+	386.07503	178.6
[M+Na]+	408.05697	185.0
[M+NH4]+	403.10157	183.8
[M+K]+	424.03091	182.6
[M-H]-	384.06047	184.2
[M+Na-2H]-	406.04242	183.9
[M]+	385.06720	180.2
[M]-	385.06830	180.2

Literature stripe

literature stripe

Patent stripe

patents stripe