CID 3440430

2,2,2-trichloro-1-(2-oxido-1,3,2-dioxaphosphinan-2-yl)ethyl benzenesulfonate

Structural Information

Molecular Formula
C11H12Cl3O6PS
SMILES
C1COP(=O)(OC1)C(C(Cl)(Cl)Cl)OS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C11H12Cl3O6PS/c12-11(13,14)10(21(15)18-7-4-8-19-21)20-22(16,17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKey
XJSHTXSICDKQBG-UHFFFAOYSA-N
Compound name
[2,2,2-trichloro-1-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)ethyl] benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.91577 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.92305 170.3
[M+Na]+ 430.90499 177.1
[M-H]- 406.90849 176.5
[M+NH4]+ 425.94959 182.6
[M+K]+ 446.87893 176.2
[M+H-H2O]+ 390.91303 165.3
[M+HCOO]- 452.91397 173.9
[M+CH3COO]- 466.92962 208.6
[M+Na-2H]- 428.89044 175.1
[M]+ 407.91522 176.9
[M]- 407.91632 176.9
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.