CID 4605102

476483-86-0

Structural Information

Molecular Formula
C24H23F2N3OS
SMILES
CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=C(C=CC=C4F)F)N)C#N
InChI
InChI=1S/C24H23F2N3OS/c1-12-8-14(13(2)31-12)20-15(11-27)23(28)29(22-16(25)6-5-7-17(22)26)18-9-24(3,4)10-19(30)21(18)20/h5-8,20H,9-10,28H2,1-4H3
InChIKey
SJLJNARDCWRJKA-UHFFFAOYSA-N
Compound name
2-amino-1-(2,6-difluorophenyl)-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

2
References

0
Patents

439.15298 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.16026 198.7
[M+Na]+ 462.14220 210.5
[M+NH4]+ 457.18680 203.0
[M+K]+ 478.11614 197.8
[M-H]- 438.14570 194.3
[M+Na-2H]- 460.12765 201.2
[M]+ 439.15243 198.9
[M]- 439.15353 198.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.