PubChemLite - Ketone, 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl 2-mesityl-3-benzofuranyl-, hydrochloride (C30H31I2NO3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCOC1=C(C=C(C=C1I)C(=O)C2=C(OC3=CC=CC=C32)C4=C(C=C(C=C4C)C)C)I

InChI

InChI=1S/C30H31I2NO3/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

DFLMORSDKKMTBW-UHFFFAOYSA-N

Compound name

[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[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]+	708.04665	242.1
[M+Na]+	730.02859	235.1
[M-H]-	706.03209	240.0
[M+NH4]+	725.07319	242.0
[M+K]+	746.00253	242.7
[M+H-H2O]+	690.03663	225.9
[M+HCOO]-	752.03757	250.9
[M+CH3COO]-	766.05322	259.2
[M+Na-2H]-	728.01404	221.0
[M]+	707.03882	243.8
[M]-	707.03992	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

708.04665

242.1

[M+Na]+

730.02859

235.1

[M-H]-

706.03209

240.0

[M+NH4]+

725.07319

242.0

[M+K]+

746.00253

242.7

[M+H-H2O]+

690.03663

225.9

[M+HCOO]-

752.03757

250.9

[M+CH3COO]-

766.05322

259.2

[M+Na-2H]-

728.01404

221.0

[M]+

707.03882

243.8

[M]-

707.03992

243.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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