CID 206741

(alpha,alpha,alpha-trichlorotolyl)phosphonic acid diethyl ester

Structural Information

Molecular Formula
C11H14Cl3O3P
SMILES
CCOP(=O)(C1=CC=CC=C1C(Cl)(Cl)Cl)OCC
InChI
InChI=1S/C11H14Cl3O3P/c1-3-16-18(15,17-4-2)10-8-6-5-7-9(10)11(12,13)14/h5-8H,3-4H2,1-2H3
InChIKey
NBZLAHSLQHMJAR-UHFFFAOYSA-N
Compound name
1-diethoxyphosphoryl-2-(trichloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.9746 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.98188 166.6
[M+Na]+ 352.96382 176.1
[M-H]- 328.96732 168.4
[M+NH4]+ 348.00842 183.2
[M+K]+ 368.93776 170.9
[M+H-H2O]+ 312.97186 161.2
[M+HCOO]- 374.97280 178.3
[M+CH3COO]- 388.98845 204.1
[M+Na-2H]- 350.94927 169.5
[M]+ 329.97405 174.7
[M]- 329.97515 174.7
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

No patent data available for this compound.