PubChemLite - Endosulfate (C9H6Cl6O4S)

Structural Information

Molecular Formula

C₉H₆Cl₆O₄S

SMILES

C1[C@@H]2[C@H](COS(=O)(=O)O1)[C@@]3(C(=C([C@]2(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/t3-,4+,7-,8+

InChIKey

AAPVQEMYVNZIOO-DDYGQXQVSA-N

Compound name

(1S,2R,8S,9R)-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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Endosulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe