CID 62475072

1249396-32-4

Structural Information

Molecular Formula
C6H7NO4S2
SMILES
CS(=O)(=O)CC1=NC(=CS1)C(=O)O
InChI
InChI=1S/C6H7NO4S2/c1-13(10,11)3-5-7-4(2-12-5)6(8)9/h2H,3H2,1H3,(H,8,9)
InChIKey
FRMODNQPAULGFS-UHFFFAOYSA-N
Compound name
2-(methylsulfonylmethyl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.98164 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.98892 144.8
[M+Na]+ 243.97086 154.4
[M-H]- 219.97436 146.3
[M+NH4]+ 239.01546 163.5
[M+K]+ 259.94480 151.0
[M+H-H2O]+ 203.97890 139.9
[M+HCOO]- 265.97984 156.1
[M+CH3COO]- 279.99549 179.1
[M+Na-2H]- 241.95631 145.3
[M]+ 220.98109 148.8
[M]- 220.98219 148.8
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.