CID 1337603

3-amino-n-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dihydro-5h-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxamide

Structural Information

Molecular Formula
C18H13ClF3N3OS
SMILES
C1CC2=CC3=C(N=C2C1)SC(=C3N)C(=O)NC4=C(C=CC(=C4)C(F)(F)F)Cl
InChI
InChI=1S/C18H13ClF3N3OS/c19-11-5-4-9(18(20,21)22)7-13(11)24-16(26)15-14(23)10-6-8-2-1-3-12(8)25-17(10)27-15/h4-7H,1-3,23H2,(H,24,26)
InChIKey
RCCCCAOXMQZKQC-UHFFFAOYSA-N
Compound name
6-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.042 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.04928 190.1
[M+Na]+ 434.03122 201.9
[M-H]- 410.03472 194.6
[M+NH4]+ 429.07582 206.6
[M+K]+ 450.00516 194.0
[M+H-H2O]+ 394.03926 182.5
[M+HCOO]- 456.04020 199.7
[M+CH3COO]- 470.05585 200.2
[M+Na-2H]- 432.01667 189.4
[M]+ 411.04145 192.1
[M]- 411.04255 192.1
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.