CID 85996356

5-tert-butylthiolan-3-one

Structural Information

Molecular Formula
C8H14OS
SMILES
CC(C)(C)C1CC(=O)CS1
InChI
InChI=1S/C8H14OS/c1-8(2,3)7-4-6(9)5-10-7/h7H,4-5H2,1-3H3
InChIKey
CENNGEFXTBJXQA-UHFFFAOYSA-N
Compound name
5-tert-butylthiolan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.07654 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.08382 136.8
[M+Na]+ 181.06576 146.1
[M+NH4]+ 176.11036 146.0
[M+K]+ 197.03970 140.6
[M-H]- 157.06926 137.8
[M+Na-2H]- 179.05121 140.1
[M]+ 158.07599 138.8
[M]- 158.07709 138.8
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.