CID 139595985

Dtxsid101029385

Structural Information

Molecular Formula

C₁₄H₂₁NO₄S

SMILES

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

InChI

InChI=1S/C14H21NO4S/c1-4-13-15-14-11(16)7-10(8-12(14)19-13)6-9(3)20(17,18)5-2/h9-10H,4-8H2,1-3H3

InChIKey

LUZIJNAGJGNDHZ-UHFFFAOYSA-N

Compound name

2-ethyl-6-(2-ethylsulfonylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 299.11914 Da
Monoisotopic Mass: 2.1
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]+	300.126416	167.9
[M+Na]+	322.108358	176.0
[M-H]-	298.111864	171.8
[M+NH4]+	317.152963	184.4
[M+K]+	338.082298	174.2
[M+H-H2O]+	282.116400	162.8
[M+HCOO]-	344.117341	180.2
[M+CH3COO]-	358.132991	201.5
[M+Na-2H]-	320.093806	168.5
[M]+	299.11859142	173.6
[M]-	299.11968858	173.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.