CID 474808

Ethyl 5-methylthio-3-(4-(3-pyridyl)phenyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C19H17NO2S2
SMILES
CCOC(=O)C1=C(C=C(S1)SC)C2=CC=C(C=C2)C3=CN=CC=C3
InChI
InChI=1S/C19H17NO2S2/c1-3-22-19(21)18-16(11-17(23-2)24-18)14-8-6-13(7-9-14)15-5-4-10-20-12-15/h4-12H,3H2,1-2H3
InChIKey
SQCDYGGSCDYYDO-UHFFFAOYSA-N
Compound name
ethyl 5-methylsulfanyl-3-(4-pyridin-3-ylphenyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.07007 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07735 181.5
[M+Na]+ 378.05929 190.9
[M-H]- 354.06279 190.5
[M+NH4]+ 373.10389 196.0
[M+K]+ 394.03323 184.4
[M+H-H2O]+ 338.06733 174.0
[M+HCOO]- 400.06827 194.6
[M+CH3COO]- 414.08392 192.5
[M+Na-2H]- 376.04474 179.2
[M]+ 355.06952 187.1
[M]- 355.07062 187.1
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.