CID 3224

Endosulfan

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

compound 2d structure
9
Annotation Hits

1607
References

66255
Patents

403.8169 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.82418 175.6
[M+Na]+ 426.80612 187.0
[M-H]- 402.80962 175.1
[M+NH4]+ 421.85072 193.3
[M+K]+ 442.78006 186.1
[M+H-H2O]+ 386.81416 173.9
[M+HCOO]- 448.81510 161.3
[M+CH3COO]- 462.83075 182.6
[M+Na-2H]- 424.79157 174.6
[M]+ 403.81635 172.6
[M]- 403.81745 172.6
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