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]+	746.60665	232.1
[M+Na]+	768.58859	236.4
[M-H]-	744.59209	221.9
[M+NH4]+	763.63319	238.7
[M+K]+	784.56253	234.3
[M+H-H2O]+	728.59663	229.8
[M+HCOO]-	790.59757	207.1
[M+CH3COO]-	804.61322	226.9
[M+Na-2H]-	766.57404	218.2
[M]+	745.59882	222.6
[M]-	745.59992	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.60665

232.1

[M+Na]+

768.58859

236.4

[M-H]-

744.59209

221.9

[M+NH4]+

763.63319

238.7

[M+K]+

784.56253

234.3

[M+H-H2O]+

728.59663

229.8

[M+HCOO]-

790.59757

207.1

[M+CH3COO]-

804.61322

226.9

[M+Na-2H]-

766.57404

218.2

[M]+

745.59882

222.6

[M]-

745.59992

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