PubChemLite - Ketone, 3,5-dibromo-4-(2-(diethylamino)ethoxy)phenyl 2-mesityl-3-benzofuranyl, hydrochloride (C30H31Br2NO3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCOC1=C(C=C(C=C1Br)C(=O)C2=C(OC3=CC=CC=C32)C4=C(C=C(C=C4C)C)C)Br

InChI

InChI=1S/C30H31Br2NO3/c1-6-33(7-2)12-13-35-29-23(31)16-21(17-24(29)32)28(34)27-22-10-8-9-11-25(22)36-30(27)26-19(4)14-18(3)15-20(26)5/h8-11,14-17H,6-7,12-13H2,1-5H3

InChIKey

SBPHBTOJZMNRFL-UHFFFAOYSA-N

Compound name

[3,5-dibromo-4-[2-(diethylamino)ethoxy]phenyl]-[2-(2,4,6-trimethylphenyl)-1-benzofuran-3-yl]methanone

Related CIDs

2D Structure

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]+	612.07438	228.8
[M+Na]+	634.05632	237.0
[M-H]-	610.05982	241.9
[M+NH4]+	629.10092	239.0
[M+K]+	650.03026	223.6
[M+H-H2O]+	594.06436	233.1
[M+HCOO]-	656.06530	242.3
[M+CH3COO]-	670.08095	256.0
[M+Na-2H]-	632.04177	225.7
[M]+	611.06655	268.9
[M]-	611.06765	268.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.07438

228.8

[M+Na]+

634.05632

237.0

[M-H]-

610.05982

241.9

[M+NH4]+

629.10092

239.0

[M+K]+

650.03026

223.6

[M+H-H2O]+

594.06436

233.1

[M+HCOO]-

656.06530

242.3

[M+CH3COO]-

670.08095

256.0

[M+Na-2H]-

632.04177

225.7

[M]+

611.06655

268.9

[M]-

611.06765

268.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ketone, 3,5-dibromo-4-(2-(diethylamino)ethoxy)phenyl 2-mesityl-3-benzofuranyl, hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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