CID 474801

Chembl323587

Structural Information

Molecular Formula
C12H9FO2S2
SMILES
CSC1=CC(=C(S1)C(=O)O)C2=CC=C(C=C2)F
InChI
InChI=1S/C12H9FO2S2/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
OOSVYOWZJNOOFG-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-5-methylsulfanylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0028 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.01008 153.8
[M+Na]+ 290.99202 163.9
[M-H]- 266.99552 158.8
[M+NH4]+ 286.03662 172.6
[M+K]+ 306.96596 158.2
[M+H-H2O]+ 251.00006 147.7
[M+HCOO]- 313.00100 166.0
[M+CH3COO]- 327.01665 191.9
[M+Na-2H]- 288.97747 151.6
[M]+ 268.00225 156.4
[M]- 268.00335 156.4
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.