PubChemLite - Dechlorane plus (C18H12Cl12)

Structural Information

Molecular Formula

SMILES

C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2

InChIKey

UGQQAJOWXNCOPY-UHFFFAOYSA-N

Compound name

1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene

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]+	648.72743	220.8
[M+Na]+	670.70937	221.0
[M-H]-	646.71287	214.7
[M+NH4]+	665.75397	222.5
[M+K]+	686.68331	220.7
[M+H-H2O]+	630.71741	216.6
[M+HCOO]-	692.71835	207.5
[M+CH3COO]-	706.73400	214.7
[M+Na-2H]-	668.69482	208.1
[M]+	647.71960	210.7
[M]-	647.72070	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.72743

220.8

[M+Na]+

670.70937

221.0

[M-H]-

646.71287

214.7

[M+NH4]+

665.75397

222.5

[M+K]+

686.68331

220.7

[M+H-H2O]+

630.71741

216.6

[M+HCOO]-

692.71835

207.5

[M+CH3COO]-

706.73400

214.7

[M+Na-2H]-

668.69482

208.1

[M]+

647.71960

210.7

[M]-

647.72070

210.7

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

Dechlorane plus

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe