CID 155884394

Clethodim tp3

Structural Information

Molecular Formula

C₁₅H₂₃NO₃S

SMILES

CCC1=NC2=C(O1)CC(CC2=C)CC(C)S(=O)(=O)CC

InChI

InChI=1S/C15H23NO3S/c1-5-14-16-15-10(3)7-12(9-13(15)19-14)8-11(4)20(17,18)6-2/h11-12H,3,5-9H2,1-2,4H3

InChIKey

BOBRFPQXYRPSBQ-UHFFFAOYSA-N

Compound name

2-ethyl-6-(2-ethylsulfonylpropyl)-4-methylidene-6,7-dihydro-5H-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 297.13986 Da
Monoisotopic Mass: 2.7
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]+	298.147136	169.4
[M+Na]+	320.129078	177.2
[M-H]-	296.132584	173.1
[M+NH4]+	315.173683	186.0
[M+K]+	336.103018	174.7
[M+H-H2O]+	280.137120	164.2
[M+HCOO]-	342.138061	181.1
[M+CH3COO]-	356.153711	202.3
[M+Na-2H]-	318.114526	169.1
[M]+	297.13931142	173.9
[M]-	297.14040858	173.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.