CID 4347137

476483-34-8

Structural Information

Molecular Formula
C25H26ClN3OS2
SMILES
CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=C(C(=CC=C4)Cl)C)N)C#N
InChI
InChI=1S/C25H26ClN3OS2/c1-5-31-24-15(9-10-32-24)21-16(13-27)23(28)29(18-8-6-7-17(26)14(18)2)19-11-25(3,4)12-20(30)22(19)21/h6-10,21H,5,11-12,28H2,1-4H3
InChIKey
TVHNPUZTGGPHNM-UHFFFAOYSA-N
Compound name
2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanylthiophen-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

483.12057 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.12785 199.3
[M+Na]+ 506.10979 212.4
[M+NH4]+ 501.15439 205.7
[M+K]+ 522.08373 197.7
[M-H]- 482.11329 198.5
[M+Na-2H]- 504.09524 203.9
[M]+ 483.12002 201.6
[M]- 483.12112 201.6
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.