CID 67879598

1785450-70-5

Structural Information

Molecular Formula
C4H6O4S
SMILES
C1CS(=O)(=O)C1C(=O)O
InChI
InChI=1S/C4H6O4S/c5-4(6)3-1-2-9(3,7)8/h3H,1-2H2,(H,5,6)
InChIKey
WCZPHNHOIGWYQX-UHFFFAOYSA-N
Compound name
1,1-dioxothietane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

149.99867 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.005946 121.5
[M+Na]+ 172.987888 128.0
[M-H]- 148.991394 124.1
[M+NH4]+ 168.032493 137.3
[M+K]+ 188.961828 130.1
[M+H-H2O]+ 132.995930 112.5
[M+HCOO]- 194.996871 137.3
[M+CH3COO]- 209.012521 171.2
[M+Na-2H]- 170.973336 125.0
[M]+ 149.99812142 131.4
[M]- 149.99921858 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

No patent data available for this compound.