CID 139594627

Buprofezin metabolite bf9

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂S

SMILES

CC(C)(C)N1C(=O)N(CSC1=O)C2=CC=CC=C2

InChI

InChI=1S/C13H16N2O2S/c1-13(2,3)15-11(16)14(9-18-12(15)17)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

InChIKey

CUSYNDOKOBQAGA-UHFFFAOYSA-N

Compound name

3-tert-butyl-5-phenyl-1,3,5-thiadiazinane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 264.09326 Da
Monoisotopic Mass: 2.9
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]+	265.100536	160.4
[M+Na]+	287.082478	168.3
[M-H]-	263.085984	164.4
[M+NH4]+	282.127083	175.1
[M+K]+	303.056418	164.3
[M+H-H2O]+	247.090520	152.7
[M+HCOO]-	309.091461	172.4
[M+CH3COO]-	323.107111	194.7
[M+Na-2H]-	285.067926	161.7
[M]+	264.09271142	160.1
[M]-	264.09380858	160.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.