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

1
Patents

144.06088 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.068156 128.5
[M+Na]+ 167.050098 137.0
[M-H]- 143.053604 132.5
[M+NH4]+ 162.094703 154.5
[M+K]+ 183.024038 135.6
[M+H-H2O]+ 127.058140 124.9
[M+HCOO]- 189.059081 146.6
[M+CH3COO]- 203.074731 171.9
[M+Na-2H]- 165.035546 130.8
[M]+ 144.06033142 129.3
[M]- 144.06142858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.