Photodieldrin (C12H8Cl6O)

Structural Information

Molecular Formula

SMILES

[C@H]12[C@H]3[C@H]([C@H]4[C@@H]1[C@]5([C@H]([C@@]3([C@@]4(C5(Cl)Cl)Cl)Cl)Cl)Cl)[C@@H]6[C@H]2O6

InChI

InChI=1S/C12H8Cl6O/c13-8-9(14)3-1-4-5(2(3)7-6(1)19-7)11(9,16)12(17,18)10(4,8)15/h1-8H/t1-,2+,3-,4+,5-,6-,7+,8-,9-,10+,11-/m0/s1

InChIKey

LOVDWMTZZYUFMA-MFIHWASWSA-N

Compound name

(1R,2S,3S,4S,5R,7S,8S,9R,10S,11S,13R)-3,4,5,6,6,7-hexachloro-12-oxahexacyclo[6.5.0.02,10.03,7.05,9.011,13]tridecane

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]+	378.877916	188.5
[M+Na]+	400.859858	199.3
[M-H]-	376.863364	186.0
[M+NH4]+	395.904463	209.7
[M+K]+	416.833798	192.2
[M+H-H2O]+	360.867900	188.0
[M+HCOO]-	422.868841	173.6
[M+CH3COO]-	436.884491	193.7
[M+Na-2H]-	398.845306	182.6
[M]+	377.87009142	190.0
[M]-	377.87118858	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.877916

188.5

[M+Na]+

400.859858

199.3

[M-H]-

376.863364

186.0

[M+NH4]+

395.904463

209.7

[M+K]+

416.833798

192.2

[M+H-H2O]+

360.867900

188.0

[M+HCOO]-

422.868841

173.6

[M+CH3COO]-

436.884491

193.7

[M+Na-2H]-

398.845306

182.6

[M]+

377.87009142

190.0

[M]-

377.87118858

190.0

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

Photodieldrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe