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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13148 167.0
[M+Na]+ 318.11342 174.0
[M-H]- 294.11692 173.3
[M+NH4]+ 313.15802 183.4
[M+K]+ 334.08736 171.0
[M+H-H2O]+ 278.12146 160.6
[M+HCOO]- 340.12240 178.5
[M+CH3COO]- 354.13805 200.0
[M+Na-2H]- 316.09887 165.5
[M]+ 295.12365 167.1
[M]- 295.12475 167.1
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.