CID 3446458

2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,5-dimethyl-3-thienyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C25H23ClF3N3OS
SMILES
CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=C(C=CC(=C4)C(F)(F)F)Cl)N)C#N
InChI
InChI=1S/C25H23ClF3N3OS/c1-12-7-15(13(2)34-12)21-16(11-30)23(31)32(19-9-24(3,4)10-20(33)22(19)21)18-8-14(25(27,28)29)5-6-17(18)26/h5-8,21H,9-10,31H2,1-4H3
InChIKey
UTBOLQIVHOTUDB-UHFFFAOYSA-N
Compound name
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.12024 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.12752 208.1
[M+Na]+ 528.10946 218.7
[M+NH4]+ 523.15406 211.3
[M+K]+ 544.08340 206.7
[M-H]- 504.11296 201.8
[M+Na-2H]- 526.09491 209.7
[M]+ 505.11969 207.8
[M]- 505.12079 207.8
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.