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]+ 181.016526 128.8
[M+Na]+ 202.998468 135.3
[M-H]- 179.001974 131.3
[M+NH4]+ 198.043073 145.2
[M+K]+ 218.972408 137.9
[M+H-H2O]+ 163.006510 121.0
[M+HCOO]- 225.007451 144.4
[M+CH3COO]- 239.023101 176.0
[M+Na-2H]- 200.983916 133.5
[M]+ 180.00870142 141.0
[M]- 180.00979858 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.