CID 2740497

5-methanesulfonylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H6O4S2
SMILES
CS(=O)(=O)C1=CC=C(S1)C(=O)O
InChI
InChI=1S/C6H6O4S2/c1-12(9,10)5-3-2-4(11-5)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
SLWRTVINHWIGTK-UHFFFAOYSA-N
Compound name
5-methylsulfonylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

380
Patents

205.97075 Da
Monoisotopic Mass

1.0
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

literature stripe

Patent stripe

patents stripe