PubChemLite - Endosulfan (C9H6Cl6O3S)

Structural Information

Molecular Formula

C₉H₆Cl₆O₃S

SMILES

C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

InChIKey

RDYMFSUJUZBWLH-UHFFFAOYSA-N

Compound name

1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide

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]+	404.82418	169.1
[M+Na]+	426.80612	177.5
[M+NH4]+	421.85072	178.0
[M+K]+	442.78006	170.2
[M-H]-	402.80962	169.0
[M+Na-2H]-	424.79157	171.5
[M]+	403.81635	171.9
[M]-	403.81745	171.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.82418

169.1

[M+Na]+

426.80612

177.5

[M+NH4]+

421.85072

178.0

[M+K]+

442.78006

170.2

[M-H]-

402.80962

169.0

[M+Na-2H]-

424.79157

171.5

[M]+

403.81635

171.9

[M]-

403.81745

171.9

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

Endosulfan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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