CID 23725101

Endosulfan hemisulfate

Structural Information

Molecular Formula
C9H6Cl6O4S
SMILES
C=C1C([C@@]2(C(=C([C@]1(C2(Cl)Cl)Cl)Cl)Cl)Cl)COS(=O)(=O)O
InChI
InChI=1S/C9H6Cl6O4S/c1-3-4(2-19-20(16,17)18)8(13)6(11)5(10)7(3,12)9(8,14)15/h4H,1-2H2,(H,16,17,18)/t4?,7-,8+/m1/s1
InChIKey
MOZIPCLIHGEKGV-FQLNDHJQSA-N
Compound name
[(1S,4R)-1,4,5,6,7,7-hexachloro-3-methylidene-2-bicyclo[2.2.1]hept-5-enyl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

419.8118 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.819076 181.3
[M+Na]+ 442.801018 191.2
[M-H]- 418.804524 178.7
[M+NH4]+ 437.845623 200.1
[M+K]+ 458.774958 186.5
[M+H-H2O]+ 402.809060 184.8
[M+HCOO]- 464.810001 167.5
[M+CH3COO]- 478.825651 214.2
[M+Na-2H]- 440.786466 180.0
[M]+ 419.81125142 182.2
[M]- 419.81234858 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.