CID 1157648

400863-50-5

Structural Information

Molecular Formula
C19H18F3N3OS
SMILES
CCN(CC)C(=O)C1=C(C2=C(S1)N=C(C=C2C(F)(F)F)C3=CC=CC=C3)N
InChI
InChI=1S/C19H18F3N3OS/c1-3-25(4-2)18(26)16-15(23)14-12(19(20,21)22)10-13(24-17(14)27-16)11-8-6-5-7-9-11/h5-10H,3-4,23H2,1-2H3
InChIKey
WNFBFNAOFCXDDM-UHFFFAOYSA-N
Compound name
3-amino-N,N-diethyl-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

393.11227 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.11955 189.7
[M+Na]+ 416.10149 199.2
[M-H]- 392.10499 193.9
[M+NH4]+ 411.14609 203.4
[M+K]+ 432.07543 193.2
[M+H-H2O]+ 376.10953 179.2
[M+HCOO]- 438.11047 204.4
[M+CH3COO]- 452.12612 226.7
[M+Na-2H]- 414.08694 188.9
[M]+ 393.11172 191.3
[M]- 393.11282 191.3
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