CID 105438561

1780968-16-2

Structural Information

Molecular Formula
C5H8O5S
SMILES
COC1(CS(=O)(=O)C1)C(=O)O
InChI
InChI=1S/C5H8O5S/c1-10-5(4(6)7)2-11(8,9)3-5/h2-3H2,1H3,(H,6,7)
InChIKey
XVESCEGNUFWXQF-UHFFFAOYSA-N
Compound name
3-methoxy-1,1-dioxothietane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.00925 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.01653 128.8
[M+Na]+ 202.99847 135.3
[M-H]- 179.00197 131.3
[M+NH4]+ 198.04307 145.2
[M+K]+ 218.97241 137.9
[M+H-H2O]+ 163.00651 121.0
[M+HCOO]- 225.00745 144.4
[M+CH3COO]- 239.02310 176.0
[M+Na-2H]- 200.98392 133.5
[M]+ 180.00870 141.0
[M]- 180.00980 141.0
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.