CID 4052032

441783-61-5

Structural Information

Molecular Formula
C23H22ClN3OS
SMILES
CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C(=CC=C4)Cl)C)N)C#N
InChI
InChI=1S/C23H22ClN3OS/c1-3-14-10-11-20(29-14)21-15(12-25)23(26)27(17-7-4-6-16(24)13(17)2)18-8-5-9-19(28)22(18)21/h4,6-7,10-11,21H,3,5,8-9,26H2,1-2H3
InChIKey
RVUCHCFSWPSVNE-UHFFFAOYSA-N
Compound name
2-amino-1-(3-chloro-2-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.11722 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.12450 210.0
[M+Na]+ 446.10644 222.6
[M-H]- 422.10994 217.4
[M+NH4]+ 441.15104 221.9
[M+K]+ 462.08038 211.3
[M+H-H2O]+ 406.11448 196.3
[M+HCOO]- 468.11542 216.1
[M+CH3COO]- 482.13107 217.5
[M+Na-2H]- 444.09189 204.1
[M]+ 423.11667 206.9
[M]- 423.11777 206.9
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.