CID 9904064

6-cyclopentyl-6-(2-thiazol-2-ylethynyl)tetrahydropyran-2,4-dione

Structural Information

Molecular Formula
C15H15NO3S
SMILES
C1CCC(C1)C2(CC(=O)CC(=O)O2)C#CC3=NC=CS3
InChI
InChI=1S/C15H15NO3S/c17-12-9-14(18)19-15(10-12,11-3-1-2-4-11)6-5-13-16-7-8-20-13/h7-8,11H,1-4,9-10H2
InChIKey
JXJPGEMEJKRGQS-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-[2-(1,3-thiazol-2-yl)ethynyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

289.07727 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08455 169.7
[M+Na]+ 312.06649 180.3
[M-H]- 288.06999 176.3
[M+NH4]+ 307.11109 186.5
[M+K]+ 328.04043 174.2
[M+H-H2O]+ 272.07453 157.6
[M+HCOO]- 334.07547 179.0
[M+CH3COO]- 348.09112 179.6
[M+Na-2H]- 310.05194 167.0
[M]+ 289.07672 163.1
[M]- 289.07782 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

patents stripe