CID 1541585

Ethyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

Structural Information

Molecular Formula
C17H13F3N2O2S
SMILES
CCOC(=O)C1=C(C2=C(S1)N=C(C=C2C(F)(F)F)C3=CC=CC=C3)N
InChI
InChI=1S/C17H13F3N2O2S/c1-2-24-16(23)14-13(21)12-10(17(18,19)20)8-11(22-15(12)25-14)9-6-4-3-5-7-9/h3-8H,2,21H2,1H3
InChIKey
FIIQBNRDZWSSDL-UHFFFAOYSA-N
Compound name
ethyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.06497 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.07225 180.6
[M+Na]+ 389.05419 191.7
[M-H]- 365.05769 183.9
[M+NH4]+ 384.09879 195.1
[M+K]+ 405.02813 185.4
[M+H-H2O]+ 349.06223 170.9
[M+HCOO]- 411.06317 194.9
[M+CH3COO]- 425.07882 214.7
[M+Na-2H]- 387.03964 180.9
[M]+ 366.06442 182.5
[M]- 366.06552 182.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.