PubChemLite - Dieldrin (C12H8Cl6O)

Structural Information

Molecular Formula

C₁₂H₈Cl₆O

SMILES

C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-

InChIKey

DFBKLUNHFCTMDC-PICURKEMSA-N

Compound name

(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-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]+	378.87792	189.5
[M+Na]+	400.85986	200.7
[M-H]-	376.86336	187.1
[M+NH4]+	395.90446	208.3
[M+K]+	416.83380	194.3
[M+H-H2O]+	360.86790	188.9
[M+HCOO]-	422.86884	175.7
[M+CH3COO]-	436.88449	195.0
[M+Na-2H]-	398.84531	184.1
[M]+	377.87009	190.3
[M]-	377.87119	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.87792

189.5

[M+Na]+

400.85986

200.7

[M-H]-

376.86336

187.1

[M+NH4]+

395.90446

208.3

[M+K]+

416.83380

194.3

[M+H-H2O]+

360.86790

188.9

[M+HCOO]-

422.86884

175.7

[M+CH3COO]-

436.88449

195.0

[M+Na-2H]-

398.84531

184.1

[M]+

377.87009

190.3

[M]-

377.87119

190.3

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

Dieldrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe