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]+ 159.083816 135.2
[M+Na]+ 181.065758 142.9
[M-H]- 157.069264 139.1
[M+NH4]+ 176.110363 158.9
[M+K]+ 197.039698 141.6
[M+H-H2O]+ 141.073800 131.1
[M+HCOO]- 203.074741 151.5
[M+CH3COO]- 217.090391 175.0
[M+Na-2H]- 179.051206 136.3
[M]+ 158.07599142 135.5
[M]- 158.07708858 135.5
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.