PubChemLite - 1147124-23-9 (C32H40Br2N2O2)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)CN1C2=C(C=CC(=C2)Br)/C(=C/3\C4=C(C=C(C=C4)Br)N(C3=O)CC(CC)CCCC)/C1=O

InChI

InChI=1S/C32H40Br2N2O2/c1-5-9-11-21(7-3)19-35-27-17-23(33)13-15-25(27)29(31(35)37)30-26-16-14-24(34)18-28(26)36(32(30)38)20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3/b30-29-

InChIKey

HUEXOUHCCSVYLP-FLWNBWAVSA-N

Compound name

(3Z)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one

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]+	643.15288	236.4
[M+Na]+	665.13482	243.4
[M-H]-	641.13832	243.7
[M+NH4]+	660.17942	247.0
[M+K]+	681.10876	226.6
[M+H-H2O]+	625.14286	242.6
[M+HCOO]-	687.14380	243.2
[M+CH3COO]-	701.15945	257.3
[M+Na-2H]-	663.12027	228.3
[M]+	642.14505	272.9
[M]-	642.14615	272.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.15288

236.4

[M+Na]+

665.13482

243.4

[M-H]-

641.13832

243.7

[M+NH4]+

660.17942

247.0

[M+K]+

681.10876

226.6

[M+H-H2O]+

625.14286

242.6

[M+HCOO]-

687.14380

243.2

[M+CH3COO]-

701.15945

257.3

[M+Na-2H]-

663.12027

228.3

[M]+

642.14505

272.9

[M]-

642.14615

272.9

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

1147124-23-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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