CID 139595785

Bh 517-t2s

Structural Information

Molecular Formula

C₁₅H₂₁NO₂S

SMILES

CCCC1=NC2=C(O1)CC(CC2=O)C3CCCSC3

InChI

InChI=1S/C15H21NO2S/c1-2-4-14-16-15-12(17)7-11(8-13(15)18-14)10-5-3-6-19-9-10/h10-11H,2-9H2,1H3

InChIKey

KNQGJXMVSRCBKV-UHFFFAOYSA-N

Compound name

2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 279.1293 Da
Monoisotopic Mass: 3.3
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]+	280.136576	164.2
[M+Na]+	302.118518	170.2
[M-H]-	278.122024	170.1
[M+NH4]+	297.163123	181.1
[M+K]+	318.092458	167.4
[M+H-H2O]+	262.126560	157.6
[M+HCOO]-	324.127501	175.4
[M+CH3COO]-	338.143151	174.9
[M+Na-2H]-	300.103966	163.1
[M]+	279.12875142	163.1
[M]-	279.12984858	163.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.