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]+ 367.072246 180.6
[M+Na]+ 389.054188 191.7
[M-H]- 365.057694 183.9
[M+NH4]+ 384.098793 195.1
[M+K]+ 405.028128 185.4
[M+H-H2O]+ 349.062230 170.9
[M+HCOO]- 411.063171 194.9
[M+CH3COO]- 425.078821 214.7
[M+Na-2H]- 387.039636 180.9
[M]+ 366.06442142 182.5
[M]- 366.06551858 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.