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: 26369
Patents: 313.05377 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe