CID 1128973

Ethyl ((3-cyano-6-(2-thienyl)-4-(trifluoromethyl)-2-pyridinyl)thio)acetate

Structural Information

Molecular Formula
C15H11F3N2O2S2
SMILES
CCOC(=O)CSC1=C(C(=CC(=N1)C2=CC=CS2)C(F)(F)F)C#N
InChI
InChI=1S/C15H11F3N2O2S2/c1-2-22-13(21)8-24-14-9(7-19)10(15(16,17)18)6-11(20-14)12-4-3-5-23-12/h3-6H,2,8H2,1H3
InChIKey
AAFKGCXEJHOAEY-UHFFFAOYSA-N
Compound name
ethyl 2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.0214 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.02868 183.8
[M+Na]+ 395.01062 194.9
[M-H]- 371.01412 185.4
[M+NH4]+ 390.05522 196.1
[M+K]+ 410.98456 189.4
[M+H-H2O]+ 355.01866 168.2
[M+HCOO]- 417.01960 189.2
[M+CH3COO]- 431.03525 220.1
[M+Na-2H]- 392.99607 180.4
[M]+ 372.02085 181.2
[M]- 372.02195 181.2
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.