CID 4197263

441783-16-0

Structural Information

Molecular Formula
C24H24ClN3OS2
SMILES
CCC1=CC(=C(S1)SCC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=CC=C4)Cl)N)C#N
InChI
InChI=1S/C24H24ClN3OS2/c1-3-16-12-17(24(31-16)30-4-2)21-18(13-26)23(27)28(15-8-5-7-14(25)11-15)19-9-6-10-20(29)22(19)21/h5,7-8,11-12,21H,3-4,6,9-10,27H2,1-2H3
InChIKey
SKBPDWNNPWXCFA-UHFFFAOYSA-N
Compound name
2-amino-1-(3-chlorophenyl)-4-(5-ethyl-2-ethylsulfanylthiophen-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

469.10492 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.11220 199.0
[M+Na]+ 492.09414 212.0
[M+NH4]+ 487.13874 204.4
[M+K]+ 508.06808 198.5
[M-H]- 468.09764 198.3
[M+Na-2H]- 490.07959 202.2
[M]+ 469.10437 201.1
[M]- 469.10547 201.1
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.