CID 4646357

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

Structural Information

Molecular Formula
C16H11F3N2O2S
SMILES
COC(=O)C1=C(C2=C(S1)N=C(C=C2C(F)(F)F)C3=CC=CC=C3)N
InChI
InChI=1S/C16H11F3N2O2S/c1-23-15(22)13-12(20)11-9(16(17,18)19)7-10(21-14(11)24-13)8-5-3-2-4-6-8/h2-7H,20H2,1H3
InChIKey
RXXFFXYTDCKZKD-UHFFFAOYSA-N
Compound name
methyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.04935 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.05663 176.6
[M+Na]+ 375.03857 186.4
[M+NH4]+ 370.08317 181.9
[M+K]+ 391.01251 181.0
[M-H]- 351.04207 175.6
[M+Na-2H]- 373.02402 181.0
[M]+ 352.04880 177.9
[M]- 352.04990 177.9
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.