CID 53051

Aphos

Structural Information

Molecular Formula
C16H14Cl3O5P
SMILES
CC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
InChI
InChI=1S/C16H14Cl3O5P/c1-12(20)22-15(16(17,18)19)25(21,23-13-8-4-2-5-9-13)24-14-10-6-3-7-11-14/h2-11,15H,1H3
InChIKey
RJUFATJOENABQE-UHFFFAOYSA-N
Compound name
(2,2,2-trichloro-1-diphenoxyphosphorylethyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

307
Patents

421.96445 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.97173 182.9
[M+Na]+ 444.95367 190.2
[M-H]- 420.95717 187.5
[M+NH4]+ 439.99827 194.9
[M+K]+ 460.92761 185.8
[M+H-H2O]+ 404.96171 175.6
[M+HCOO]- 466.96265 193.4
[M+CH3COO]- 480.97830 216.9
[M+Na-2H]- 442.93912 185.0
[M]+ 421.96390 191.4
[M]- 421.96500 191.4
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

patents stripe