CID 4391061

339318-74-0

Structural Information

Molecular Formula
C23H17F3N4O3
SMILES
C1CC2=C(C(C(=C(N2C3=CC=CC(=C3)C(F)(F)F)N)C#N)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)C1
InChI
InChI=1S/C23H17F3N4O3/c24-23(25,26)14-5-2-6-15(11-14)29-18-8-3-9-19(31)21(18)20(17(12-27)22(29)28)13-4-1-7-16(10-13)30(32)33/h1-2,4-7,10-11,20H,3,8-9,28H2
InChIKey
GDOFUPDUWBSUND-UHFFFAOYSA-N
Compound name
2-amino-4-(3-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.12527 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.13255 212.3
[M+Na]+ 477.11449 220.0
[M-H]- 453.11799 214.2
[M+NH4]+ 472.15909 217.3
[M+K]+ 493.08843 207.1
[M+H-H2O]+ 437.12253 197.2
[M+HCOO]- 499.12347 222.0
[M+CH3COO]- 513.13912 237.5
[M+Na-2H]- 475.09994 212.4
[M]+ 454.12472 198.4
[M]- 454.12582 198.4
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.