CID 474800

Chembl107082

Structural Information

Molecular Formula
C14H13FO2S2
SMILES
CCOC(=O)C1=C(C=C(S1)SC)C2=CC=C(C=C2)F
InChI
InChI=1S/C14H13FO2S2/c1-3-17-14(16)13-11(8-12(18-2)19-13)9-4-6-10(15)7-5-9/h4-8H,3H2,1-2H3
InChIKey
PLHKWDJAJPMOOT-UHFFFAOYSA-N
Compound name
ethyl 3-(4-fluorophenyl)-5-methylsulfanylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.0341 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.04138 162.9
[M+Na]+ 319.02332 172.7
[M-H]- 295.02682 169.0
[M+NH4]+ 314.06792 181.3
[M+K]+ 334.99726 167.4
[M+H-H2O]+ 279.03136 156.1
[M+HCOO]- 341.03230 175.9
[M+CH3COO]- 355.04795 199.6
[M+Na-2H]- 317.00877 160.0
[M]+ 296.03355 167.8
[M]- 296.03465 167.8
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.