CID 3054572

O-butyl o-(2,5-dichlorophenyl) phenylphosphonothioate

Structural Information

Molecular Formula
C16H17Cl2O2PS
SMILES
CCCCOP(=S)(C1=CC=CC=C1)OC2=C(C=CC(=C2)Cl)Cl
InChI
InChI=1S/C16H17Cl2O2PS/c1-2-3-11-19-21(22,14-7-5-4-6-8-14)20-16-12-13(17)9-10-15(16)18/h4-10,12H,2-3,11H2,1H3
InChIKey
XOYULOPMQBTKCA-UHFFFAOYSA-N
Compound name
butoxy-(2,5-dichlorophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.00638 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.01366 177.7
[M+Na]+ 396.99560 186.5
[M-H]- 372.99910 183.3
[M+NH4]+ 392.04020 192.7
[M+K]+ 412.96954 179.5
[M+H-H2O]+ 357.00364 169.6
[M+HCOO]- 419.00458 191.4
[M+CH3COO]- 433.02023 212.3
[M+Na-2H]- 394.98105 176.8
[M]+ 374.00583 186.3
[M]- 374.00693 186.3
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.