CID 21804

Chlorpyrifos oxon

Structural Information

Molecular Formula
C9H11Cl3NO4P
SMILES
CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
InChIKey
OTMOUPHCTWPNSL-UHFFFAOYSA-N
Compound name
diethyl (3,5,6-trichloro-2-pyridinyl) phosphate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

246
References

271
Patents

332.94913 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.956406 159.7
[M+Na]+ 355.938348 170.8
[M-H]- 331.941854 160.6
[M+NH4]+ 350.982953 175.1
[M+K]+ 371.912288 166.7
[M+H-H2O]+ 315.946390 153.5
[M+HCOO]- 377.947331 172.4
[M+CH3COO]- 391.962981 205.3
[M+Na-2H]- 353.923796 161.8
[M]+ 332.94858142 169.9
[M]- 332.94967858 169.9
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