CID 12300315

Thietan-3-one

Structural Information

Molecular Formula
C3H4OS
SMILES
C1C(=O)CS1
InChI
InChI=1S/C3H4OS/c4-3-1-5-2-3/h1-2H2
InChIKey
DQOHDRDDPZNSQI-UHFFFAOYSA-N
Compound name
thietan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

313
Patents

87.99828 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.005556 107.2
[M+Na]+ 110.98750 113.7
[M+NH4]+ 106.03210 113.1
[M+K]+ 126.96144 108.9
[M-H]- 86.991004 106.2
[M+Na-2H]- 108.97295 110.5
[M]+ 87.997731 107.0
[M]- 87.998829 107.0
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