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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12642 167.9
[M+Na]+ 322.10836 176.0
[M-H]- 298.11186 171.8
[M+NH4]+ 317.15296 184.4
[M+K]+ 338.08230 174.2
[M+H-H2O]+ 282.11640 162.8
[M+HCOO]- 344.11734 180.2
[M+CH3COO]- 358.13299 201.5
[M+Na-2H]- 320.09381 168.5
[M]+ 299.11859 173.6
[M]- 299.11969 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.