CID 139598142

Buprofezin metabolite bf19

Structural Information

Molecular Formula

C₁₃H₁₇N₃OS

SMILES

CC(C)(C)N=C1NC(=O)N(CS1)C2=CC=CC=C2

InChI

InChI=1S/C13H17N3OS/c1-13(2,3)15-11-14-12(17)16(9-18-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,15,17)

InChIKey

ZAMPABOHKGLFTC-UHFFFAOYSA-N

Compound name

2-tert-butylimino-5-phenyl-1,3,5-thiadiazinan-4-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 263.10922 Da
Monoisotopic Mass: 2.8
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]+	264.116496	161.4
[M+Na]+	286.098438	167.8
[M-H]-	262.101944	164.9
[M+NH4]+	281.143043	175.6
[M+K]+	302.072378	163.0
[M+H-H2O]+	246.106480	153.3
[M+HCOO]-	308.107421	174.1
[M+CH3COO]-	322.123071	195.6
[M+Na-2H]-	284.083886	163.9
[M]+	263.10867142	158.5
[M]-	263.10976858	158.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.