CID 117190345

1892885-19-6

Structural Information

Molecular Formula
C5H5NO4S2
SMILES
CS(=O)(=O)C1=NC=C(S1)C(=O)O
InChI
InChI=1S/C5H5NO4S2/c1-12(9,10)5-6-2-3(11-5)4(7)8/h2H,1H3,(H,7,8)
InChIKey
ZPTBDTYBHAFYBN-UHFFFAOYSA-N
Compound name
2-methylsulfonyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

206.966 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.97328 140.5
[M+Na]+ 229.95522 150.5
[M-H]- 205.95872 142.3
[M+NH4]+ 224.99982 159.8
[M+K]+ 245.92916 147.5
[M+H-H2O]+ 189.96326 135.8
[M+HCOO]- 251.96420 152.1
[M+CH3COO]- 265.97985 176.2
[M+Na-2H]- 227.94067 141.4
[M]+ 206.96545 144.2
[M]- 206.96655 144.2
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