CID 474803

203189-46-2

Structural Information

Molecular Formula
C12H9ClO2S2
SMILES
CSC1=CC(=C(S1)C(=O)O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H9ClO2S2/c1-16-10-6-9(11(17-10)12(14)15)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,14,15)
InChIKey
DAMNTURPOFZOON-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-5-methylsulfanylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.97324 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.98052 158.0
[M+Na]+ 306.96246 168.7
[M-H]- 282.96596 164.6
[M+NH4]+ 302.00706 177.1
[M+K]+ 322.93640 161.9
[M+H-H2O]+ 266.97050 153.9
[M+HCOO]- 328.97144 166.7
[M+CH3COO]- 342.98709 193.0
[M+Na-2H]- 304.94791 155.9
[M]+ 283.97269 163.4
[M]- 283.97379 163.4
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

No patent data available for this compound.