CID 609810

3-methanesulfonylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H6O4S2
SMILES
CS(=O)(=O)C1=C(SC=C1)C(=O)O
InChI
InChI=1S/C6H6O4S2/c1-12(9,10)4-2-3-11-5(4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
PQXRSCJVSJHFCH-UHFFFAOYSA-N
Compound name
3-methylsulfonylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

205.97075 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.97803 141.3
[M+Na]+ 228.95997 150.8
[M-H]- 204.96347 144.2
[M+NH4]+ 224.00457 161.8
[M+K]+ 244.93391 147.6
[M+H-H2O]+ 188.96801 137.0
[M+HCOO]- 250.96895 153.7
[M+CH3COO]- 264.98460 176.5
[M+Na-2H]- 226.94542 141.9
[M]+ 205.97020 144.9
[M]- 205.97130 144.9
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