80789-65-7 (C20H7BrCl12)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1Br)C3C(C4C2C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6(C(=C(C3(C6(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C20H7BrCl12/c21-4-1-2-5-6(3-4)8-10(18(29)14(25)12(23)16(8,27)20(18,32)33)9-7(5)15(26)11(22)13(24)17(9,28)19(15,30)31/h1-3,7-10H

InChIKey

PTMATSFDFVDHSL-UHFFFAOYSA-N

Compound name

11-bromo-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-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]+	746.606646	232.1
[M+Na]+	768.588588	236.4
[M-H]-	744.592094	221.9
[M+NH4]+	763.633193	238.7
[M+K]+	784.562528	234.3
[M+H-H2O]+	728.596630	229.8
[M+HCOO]-	790.597571	207.1
[M+CH3COO]-	804.613221	226.9
[M+Na-2H]-	766.574036	218.2
[M]+	745.59882142	222.6
[M]-	745.59991858	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.606646

232.1

[M+Na]+

768.588588

236.4

[M-H]-

744.592094

221.9

[M+NH4]+

763.633193

238.7

[M+K]+

784.562528

234.3

[M+H-H2O]+

728.596630

229.8

[M+HCOO]-

790.597571

207.1

[M+CH3COO]-

804.613221

226.9

[M+Na-2H]-

766.574036

218.2

[M]+

745.59882142

222.6

[M]-

745.59991858

222.6

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

80789-65-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe