Ns00005298 (C18H12Cl12O)

Structural Information

Molecular Formula

SMILES

C1CC2C(CC1C3CC4(C5(C(C3(C4(Cl)Cl)Cl)(O5)Cl)Cl)Cl)C6(C(=C(C2(C6(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C18H12Cl12O/c19-9-10(20)13(23)7-3-5(1-2-6(7)12(9,22)16(13,27)28)8-4-11(21)15(25,26)14(8,24)18(30)17(11,29)31-18/h5-8H,1-4H2

InChIKey

LCQQCXCLSYOCPD-UHFFFAOYSA-N

Compound name

1,2,4,5,8,8-hexachloro-6-(1,8,9,10,11,11-hexachloro-4-tricyclo[6.2.1.02,7]undec-9-enyl)-3-oxatricyclo[3.2.1.02,4]octane

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]+	664.722276	228.5
[M+Na]+	686.704218	227.5
[M-H]-	662.707724	216.8
[M+NH4]+	681.748823	231.8
[M+K]+	702.678158	230.4
[M+H-H2O]+	646.712260	223.8
[M+HCOO]-	708.713201	201.1
[M+CH3COO]-	722.728851	221.1
[M+Na-2H]-	684.689666	213.6
[M]+	663.71445142	210.8
[M]-	663.71554858	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.722276

228.5

[M+Na]+

686.704218

227.5

[M-H]-

662.707724

216.8

[M+NH4]+

681.748823

231.8

[M+K]+

702.678158

230.4

[M+H-H2O]+

646.712260

223.8

[M+HCOO]-

708.713201

201.1

[M+CH3COO]-

722.728851

221.1

[M+Na-2H]-

684.689666

213.6

[M]+

663.71445142

210.8

[M]-

663.71554858

210.8

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

Ns00005298

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe