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 192.2
[M+Na]+ 448.04687 202.6
[M-H]- 424.05037 195.5
[M+NH4]+ 443.09147 205.9
[M+K]+ 464.02081 194.1
[M+H-H2O]+ 408.05491 183.3
[M+HCOO]- 470.05585 199.1
[M+CH3COO]- 484.07150 201.0
[M+Na-2H]- 446.03232 192.8
[M]+ 425.05710 192.0
[M]- 425.05820 192.0
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