CID 4052132

2-amino-1-(3-chloro-2-methylphenyl)-7,7-dimethyl-5-oxo-4-(thiophen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

Molecular Formula
C23H22ClN3OS
SMILES
CC1=C(C=CC=C1Cl)N2C3=C(C(C(=C2N)C#N)C4=CSC=C4)C(=O)CC(C3)(C)C
InChI
InChI=1S/C23H22ClN3OS/c1-13-16(24)5-4-6-17(13)27-18-9-23(2,3)10-19(28)21(18)20(14-7-8-29-12-14)15(11-25)22(27)26/h4-8,12,20H,9-10,26H2,1-3H3
InChIKey
KKZJQGMVPIRVHK-UHFFFAOYSA-N
Compound name
2-amino-1-(3-chloro-2-methylphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-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 192.5
[M+Na]+ 446.10644 206.6
[M+NH4]+ 441.15104 199.1
[M+K]+ 462.08038 193.0
[M-H]- 422.10994 191.6
[M+Na-2H]- 444.09189 197.6
[M]+ 423.11667 194.5
[M]- 423.11777 194.5
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.