CID 474802

Chembl322072

Structural Information

Molecular Formula
C14H13ClO2S2
SMILES
CCOC(=O)C1=C(C=C(S1)SC)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H13ClO2S2/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
GNEQTRUQKYOUGA-UHFFFAOYSA-N
Compound name
ethyl 3-(4-chlorophenyl)-5-methylsulfanylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.00455 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.01183 167.2
[M+Na]+ 334.99377 177.5
[M-H]- 310.99727 174.9
[M+NH4]+ 330.03837 186.0
[M+K]+ 350.96771 171.3
[M+H-H2O]+ 295.00181 162.4
[M+HCOO]- 357.00275 176.8
[M+CH3COO]- 371.01840 200.6
[M+Na-2H]- 332.97922 164.4
[M]+ 312.00400 175.0
[M]- 312.00510 175.0
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.