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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13658 164.2
[M+Na]+ 302.11852 170.2
[M-H]- 278.12202 170.1
[M+NH4]+ 297.16312 181.1
[M+K]+ 318.09246 167.4
[M+H-H2O]+ 262.12656 157.6
[M+HCOO]- 324.12750 175.4
[M+CH3COO]- 338.14315 174.9
[M+Na-2H]- 300.10397 163.1
[M]+ 279.12875 163.1
[M]- 279.12985 163.1
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.