CID 4455677

441783-58-0

Structural Information

Molecular Formula
C23H19ClF3N3OS
SMILES
CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C=CC(=C4)C(F)(F)F)Cl)N)C#N
InChI
InChI=1S/C23H19ClF3N3OS/c1-11-8-14(12(2)32-11)20-15(10-28)22(29)30(17-4-3-5-19(31)21(17)20)18-9-13(23(25,26)27)6-7-16(18)24/h6-9,20H,3-5,29H2,1-2H3
InChIKey
ZLWYSUPEVDMUEX-UHFFFAOYSA-N
Compound name
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.08896 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.09624 204.4
[M+Na]+ 500.07818 214.9
[M+NH4]+ 495.12278 206.7
[M+K]+ 516.05212 204.3
[M-H]- 476.08168 198.1
[M+Na-2H]- 498.06363 204.9
[M]+ 477.08841 203.9
[M]- 477.08951 203.9
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.