CID 128424

4-ethyl-4-methylthiolan-2-one

Structural Information

Molecular Formula
C7H12OS
SMILES
CCC1(CC(=O)SC1)C
InChI
InChI=1S/C7H12OS/c1-3-7(2)4-6(8)9-5-7/h3-5H2,1-2H3
InChIKey
DBJZKORTGULUOX-UHFFFAOYSA-N
Compound name
4-ethyl-4-methylthiolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

144.06088 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.06816 128.5
[M+Na]+ 167.05010 137.0
[M-H]- 143.05360 132.5
[M+NH4]+ 162.09470 154.5
[M+K]+ 183.02404 135.6
[M+H-H2O]+ 127.05814 124.9
[M+HCOO]- 189.05908 146.6
[M+CH3COO]- 203.07473 171.9
[M+Na-2H]- 165.03555 130.8
[M]+ 144.06033 129.3
[M]- 144.06143 129.3
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