CID 29307

Isoxathion

Structural Information

Molecular Formula
C13H16NO4PS
SMILES
CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2
InChI
InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKey
SDMSCIWHRZJSRN-UHFFFAOYSA-N
Compound name
diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

10
References

27437
Patents

313.05377 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.06105 168.9
[M+Na]+ 336.04299 176.6
[M-H]- 312.04649 174.2
[M+NH4]+ 331.08759 183.7
[M+K]+ 352.01693 175.6
[M+H-H2O]+ 296.05103 159.2
[M+HCOO]- 358.05197 192.3
[M+CH3COO]- 372.06762 201.1
[M+Na-2H]- 334.02844 169.4
[M]+ 313.05322 177.2
[M]- 313.05432 177.2
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.