PubChemLite - 4,7-methano-1h-isoindole-1,3(2h)-dione, 2,2'-(1,2-ethanediyl)bis(5,6-dibromohexahydro- (C20H20Br4N2O4)

Structural Information

Molecular Formula

SMILES

C1C2C3C(C1C(C2Br)Br)C(=O)N(C3=O)CCN4C(=O)C5C6CC(C5C4=O)C(C6Br)Br

InChI

InChI=1S/C20H20Br4N2O4/c21-13-5-3-6(14(13)22)10-9(5)17(27)25(18(10)28)1-2-26-19(29)11-7-4-8(12(11)20(26)30)16(24)15(7)23/h5-16H,1-4H2

InChIKey

WOFYQUJNULCFLN-UHFFFAOYSA-N

Compound name

8,9-dibromo-4-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

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]+	668.82298	179.1
[M+Na]+	690.80492	185.0
[M-H]-	666.80842	184.5
[M+NH4]+	685.84952	190.4
[M+K]+	706.77886	177.2
[M+H-H2O]+	650.81296	198.0
[M+HCOO]-	712.81390	182.0
[M+CH3COO]-	726.82955	184.8
[M+Na-2H]-	688.79037	175.1
[M]+	667.81515	213.7
[M]-	667.81625	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.82298

179.1

[M+Na]+

690.80492

185.0

[M-H]-

666.80842

184.5

[M+NH4]+

685.84952

190.4

[M+K]+

706.77886

177.2

[M+H-H2O]+

650.81296

198.0

[M+HCOO]-

712.81390

182.0

[M+CH3COO]-

726.82955

184.8

[M+Na-2H]-

688.79037

175.1

[M]+

667.81515

213.7

[M]-

667.81625

213.7

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

4,7-methano-1h-isoindole-1,3(2h)-dione, 2,2'-(1,2-ethanediyl)bis(5,6-dibromohexahydro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe