CID 13940

Endosulfan sulfate

Structural Information

Molecular Formula
C9H6Cl6O4S
SMILES
C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
InChIKey
AAPVQEMYVNZIOO-UHFFFAOYSA-N
Compound name
1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda6-thiatricyclo[7.2.1.02,8]dodec-10-ene 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

70
References

332
Patents

419.8118 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.819076 172.1
[M+Na]+ 442.801018 184.1
[M-H]- 418.804524 172.0
[M+NH4]+ 437.845623 190.6
[M+K]+ 458.774958 182.9
[M+H-H2O]+ 402.809060 171.1
[M+HCOO]- 464.810001 158.5
[M+CH3COO]- 478.825651 179.5
[M+Na-2H]- 440.786466 173.1
[M]+ 419.81125142 170.1
[M]- 419.81234858 170.1
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

patents stripe