CID 1022632

3-amino-n-[2-chloro-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5h-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

Structural Information

Molecular Formula
C20H17ClF3N3OS
SMILES
C1CCC2=CC3=C(N=C2CC1)SC(=C3N)C(=O)NC4=C(C=CC(=C4)C(F)(F)F)Cl
InChI
InChI=1S/C20H17ClF3N3OS/c21-13-7-6-11(20(22,23)24)9-15(13)26-18(28)17-16(25)12-8-10-4-2-1-3-5-14(10)27-19(12)29-17/h6-9H,1-5,25H2,(H,26,28)
InChIKey
IMUMOSZQRGHLJR-UHFFFAOYSA-N
Compound name
6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.0733 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.08058 185.3
[M+Na]+ 462.06252 192.8
[M+NH4]+ 457.10712 190.5
[M+K]+ 478.03646 188.1
[M-H]- 438.06602 185.3
[M+Na-2H]- 460.04797 189.0
[M]+ 439.07275 186.7
[M]- 439.07385 186.7
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

No patent data available for this compound.