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]+ 221.988916 144.8
[M+Na]+ 243.970858 154.4
[M-H]- 219.974364 146.3
[M+NH4]+ 239.015463 163.5
[M+K]+ 259.944798 151.0
[M+H-H2O]+ 203.978900 139.9
[M+HCOO]- 265.979841 156.1
[M+CH3COO]- 279.995491 179.1
[M+Na-2H]- 241.956306 145.3
[M]+ 220.98109142 148.8
[M]- 220.98218858 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.