CID 1022631

3-amino-n-[2-chloro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

Structural Information

Molecular Formula
C19H15ClF3N3OS
SMILES
C1CCC2=NC3=C(C=C2C1)C(=C(S3)C(=O)NC4=C(C=CC(=C4)C(F)(F)F)Cl)N
InChI
InChI=1S/C19H15ClF3N3OS/c20-12-6-5-10(19(21,22)23)8-14(12)25-17(27)16-15(24)11-7-9-3-1-2-4-13(9)26-18(11)28-16/h5-8H,1-4,24H2,(H,25,27)
InChIKey
IVRDOXSPENJKCO-UHFFFAOYSA-N
Compound name
3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

425.05765 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.06493 185.9
[M+Na]+ 448.04687 195.4
[M+NH4]+ 443.09147 192.0
[M+K]+ 464.02081 189.0
[M-H]- 424.05037 186.2
[M+Na-2H]- 446.03232 190.0
[M]+ 425.05710 187.7
[M]- 425.05820 187.7
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

patents stripe