CID 139595575

Bh517-t2so

Structural Information

Molecular Formula

C₁₅H₂₁NO₃S

SMILES

CCCC1=NC2=C(O1)CC(CC2=O)C3CCCS(=O)C3

InChI

InChI=1S/C15H21NO3S/c1-2-4-14-16-15-12(17)7-11(8-13(15)19-14)10-5-3-6-20(18)9-10/h10-11H,2-9H2,1H3

InChIKey

JITWEXSKOFSQCI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 295.1242 Da
Monoisotopic Mass: 1.7
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]+	296.131476	167.0
[M+Na]+	318.113418	174.0
[M-H]-	294.116924	173.3
[M+NH4]+	313.158023	183.4
[M+K]+	334.087358	171.0
[M+H-H2O]+	278.121460	160.6
[M+HCOO]-	340.122401	178.5
[M+CH3COO]-	354.138051	200.0
[M+Na-2H]-	316.098866	165.5
[M]+	295.12365142	167.1
[M]-	295.12474858	167.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.