CID 265635

3-hydroxythietane 1,1-dioxide

Structural Information

Molecular Formula
C3H6O3S
SMILES
C1C(CS1(=O)=O)O
InChI
InChI=1S/C3H6O3S/c4-3-1-7(5,6)2-3/h3-4H,1-2H2
InChIKey
CIUZABLJPXPIFC-UHFFFAOYSA-N
Compound name
1,1-dioxothietan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

122.00377 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.01105 113.6
[M+Na]+ 144.99299 121.0
[M-H]- 120.99649 116.5
[M+NH4]+ 140.03759 130.9
[M+K]+ 160.96693 122.9
[M+H-H2O]+ 105.00103 105.0
[M+HCOO]- 167.00197 130.5
[M+CH3COO]- 181.01762 166.3
[M+Na-2H]- 142.97844 118.7
[M]+ 122.00322 123.2
[M]- 122.00432 123.2
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