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 135.2
[M+Na]+ 181.06576 142.9
[M-H]- 157.06926 139.1
[M+NH4]+ 176.11036 158.9
[M+K]+ 197.03970 141.6
[M+H-H2O]+ 141.07380 131.1
[M+HCOO]- 203.07474 151.5
[M+CH3COO]- 217.09039 175.0
[M+Na-2H]- 179.05121 136.3
[M]+ 158.07599 135.5
[M]- 158.07709 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.