84605-00-5 (C20H6BrCl12NO2)

Structural Information

Molecular Formula

SMILES

C1=C2C3C(C4C(C2=CC(=C1[N+](=O)[O-])Br)C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6(C(=C(C3(C6(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C20H6BrCl12NO2/c21-5-1-3-4(2-6(5)34(35)36)8-10(18(29)14(25)12(23)16(8,27)20(18,32)33)9-7(3)15(26)11(22)13(24)17(9,28)19(15,30)31/h1-2,7-10H

InChIKey

PQCIWCLZNVPWIH-UHFFFAOYSA-N

Compound name

11-bromo-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene

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]+	791.591676	240.7
[M+Na]+	813.573618	242.3
[M-H]-	789.577124	229.6
[M+NH4]+	808.618223	245.6
[M+K]+	829.547558	240.6
[M+H-H2O]+	773.581660	241.1
[M+HCOO]-	835.582601	215.6
[M+CH3COO]-	849.598251	234.3
[M+Na-2H]-	811.559066	227.2
[M]+	790.58385142	231.5
[M]-	790.58494858	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.591676

240.7

[M+Na]+

813.573618

242.3

[M-H]-

789.577124

229.6

[M+NH4]+

808.618223

245.6

[M+K]+

829.547558

240.6

[M+H-H2O]+

773.581660

241.1

[M+HCOO]-

835.582601

215.6

[M+CH3COO]-

849.598251

234.3

[M+Na-2H]-

811.559066

227.2

[M]+

790.58385142

231.5

[M]-

790.58494858

231.5

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

84605-00-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe