CID 3792340

2,2,2-trichloro-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)ethyl benzenesulfonate

Structural Information

Molecular Formula
C13H16Cl3O6PS
SMILES
CC1(COP(=O)(OC1)C(C(Cl)(Cl)Cl)OS(=O)(=O)C2=CC=CC=C2)C
InChI
InChI=1S/C13H16Cl3O6PS/c1-12(2)8-20-23(17,21-9-12)11(13(14,15)16)22-24(18,19)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKey
DIZPSGKWYREALN-UHFFFAOYSA-N
Compound name
[2,2,2-trichloro-1-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)ethyl] benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.94708 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.95436 174.4
[M+Na]+ 458.93630 181.9
[M-H]- 434.93980 180.9
[M+NH4]+ 453.98090 187.8
[M+K]+ 474.91024 181.2
[M+H-H2O]+ 418.94434 170.3
[M+HCOO]- 480.94528 177.5
[M+CH3COO]- 494.96093 215.0
[M+Na-2H]- 456.92175 180.0
[M]+ 435.94653 182.6
[M]- 435.94763 182.6
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.