CID 5175738

313380-27-7

Structural Information

Molecular Formula
C19H11F4N3OS2
SMILES
C1=CSC(=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NC4=CC=C(C=C4)F)N
InChI
InChI=1S/C19H11F4N3OS2/c20-9-3-5-10(6-4-9)25-17(27)16-15(24)14-11(19(21,22)23)8-12(26-18(14)29-16)13-2-1-7-28-13/h1-8H,24H2,(H,25,27)
InChIKey
ZATJMMZPGVDUOM-UHFFFAOYSA-N
Compound name
3-amino-N-(4-fluorophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

27
Patents

437.02795 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.03523 192.0
[M+Na]+ 460.01717 204.2
[M-H]- 436.02067 197.6
[M+NH4]+ 455.06177 205.7
[M+K]+ 475.99111 195.7
[M+H-H2O]+ 420.02521 182.9
[M+HCOO]- 482.02615 202.8
[M+CH3COO]- 496.04180 201.7
[M+Na-2H]- 458.00262 190.4
[M]+ 437.02740 192.7
[M]- 437.02850 192.7
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

patents stripe