Chloordaan (C10H6Cl8)

Structural Information

Molecular Formula

C₁₀H₆Cl₈

SMILES

C1C2C(C(C1Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2?,3?,4?,5?,8-,9+/m0/s1

InChIKey

BIWJNBZANLAXMG-YQELWRJZSA-N

Compound name

(1R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene

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]+	406.805036	205.1
[M+Na]+	428.786978	212.2
[M-H]-	404.790484	197.2
[M+NH4]+	423.831583	221.0
[M+K]+	444.760918	207.6
[M+H-H2O]+	388.795020	202.9
[M+HCOO]-	450.795961	186.1
[M+CH3COO]-	464.811611	206.5
[M+Na-2H]-	426.772426	195.1
[M]+	405.79721142	194.2
[M]-	405.79830858	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.805036

205.1

[M+Na]+

428.786978

212.2

[M-H]-

404.790484

197.2

[M+NH4]+

423.831583

221.0

[M+K]+

444.760918

207.6

[M+H-H2O]+

388.795020

202.9

[M+HCOO]-

450.795961

186.1

[M+CH3COO]-

464.811611

206.5

[M+Na-2H]-

426.772426

195.1

[M]+

405.79721142

194.2

[M]-

405.79830858

194.2

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

Chloordaan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe