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
1
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]+ 420.81908 181.3
[M+Na]+ 442.80102 191.2
[M-H]- 418.80452 178.7
[M+NH4]+ 437.84562 200.1
[M+K]+ 458.77496 186.5
[M+H-H2O]+ 402.80906 184.8
[M+HCOO]- 464.81000 167.5
[M+CH3COO]- 478.82565 214.2
[M+Na-2H]- 440.78647 180.0
[M]+ 419.81125 182.2
[M]- 419.81235 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.