CID 20373750

Thietan-3-one 1,1-dioxide

Structural Information

Molecular Formula
C3H4O3S
SMILES
C1C(=O)CS1(=O)=O
InChI
InChI=1S/C3H4O3S/c4-3-1-7(5,6)2-3/h1-2H2
InChIKey
AYVTTWZAVAGWEX-UHFFFAOYSA-N
Compound name
1,1-dioxothietan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

119.98811 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.99539 116.6
[M+Na]+ 142.97733 122.7
[M+NH4]+ 138.02193 122.2
[M+K]+ 158.95127 117.0
[M-H]- 118.98083 114.0
[M+Na-2H]- 140.96278 120.0
[M]+ 119.98756 115.9
[M]- 119.98866 115.9
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