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

331
Patents

419.8118 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.81908 172.1
[M+Na]+ 442.80102 184.1
[M-H]- 418.80452 172.0
[M+NH4]+ 437.84562 190.6
[M+K]+ 458.77496 182.9
[M+H-H2O]+ 402.80906 171.1
[M+HCOO]- 464.81000 158.5
[M+CH3COO]- 478.82565 179.5
[M+Na-2H]- 440.78647 173.1
[M]+ 419.81125 170.1
[M]- 419.81235 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.