CID 24864054

3-thietanecarboxylic acid, 1,1-dioxide

Structural Information

Molecular Formula
C4H6O4S
SMILES
C1C(CS1(=O)=O)C(=O)O
InChI
InChI=1S/C4H6O4S/c5-4(6)3-1-9(7,8)2-3/h3H,1-2H2,(H,5,6)
InChIKey
YRWVDUXZQYVBJF-UHFFFAOYSA-N
Compound name
1,1-dioxothietane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

149.99867 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.00595 121.5
[M+Na]+ 172.98789 128.0
[M-H]- 148.99139 124.1
[M+NH4]+ 168.03249 137.3
[M+K]+ 188.96183 130.1
[M+H-H2O]+ 132.99593 112.5
[M+HCOO]- 194.99687 137.3
[M+CH3COO]- 209.01252 171.2
[M+Na-2H]- 170.97334 125.0
[M]+ 149.99812 131.4
[M]- 149.99922 131.4
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

patents stripe