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

25
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 110.9
[M+Na]+ 142.97733 119.0
[M-H]- 118.98083 115.3
[M+NH4]+ 138.02193 129.0
[M+K]+ 158.95127 121.3
[M+H-H2O]+ 102.98537 102.3
[M+HCOO]- 164.98631 129.5
[M+CH3COO]- 179.00196 168.0
[M+Na-2H]- 140.96278 116.6
[M]+ 119.98756 121.6
[M]- 119.98866 121.6
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