CID 130995015

5-(chlorosulfonyl)-4-methylthiophene-2-carboxylicacid

Structural Information

Molecular Formula
C6H5ClO4S2
SMILES
CC1=C(SC(=C1)C(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C6H5ClO4S2/c1-3-2-4(5(8)9)12-6(3)13(7,10)11/h2H,1H3,(H,8,9)
InChIKey
KSSBCLKECZDSRK-UHFFFAOYSA-N
Compound name
5-chlorosulfonyl-4-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.93178 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.93906 145.7
[M+Na]+ 262.92100 156.4
[M-H]- 238.92450 149.2
[M+NH4]+ 257.96560 166.0
[M+K]+ 278.89494 151.6
[M+H-H2O]+ 222.92904 142.8
[M+HCOO]- 284.92998 153.7
[M+CH3COO]- 298.94563 181.4
[M+Na-2H]- 260.90645 145.6
[M]+ 239.93123 151.3
[M]- 239.93233 151.3
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.