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]+ 207.973276 140.5
[M+Na]+ 229.955218 150.5
[M-H]- 205.958724 142.3
[M+NH4]+ 224.999823 159.8
[M+K]+ 245.929158 147.5
[M+H-H2O]+ 189.963260 135.8
[M+HCOO]- 251.964201 152.1
[M+CH3COO]- 265.979851 176.2
[M+Na-2H]- 227.940666 141.4
[M]+ 206.96545142 144.2
[M]- 206.96654858 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