CID 4589883

2-amino-4-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

Molecular Formula
C22H19BrClN3OS
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Cl)N)C#N)C4=CC(=CS4)Br)C(=O)C1)C
InChI
InChI=1S/C22H19BrClN3OS/c1-22(2)8-16-20(17(28)9-22)19(18-7-12(23)11-29-18)15(10-25)21(26)27(16)14-5-3-13(24)4-6-14/h3-7,11,19H,8-9,26H2,1-2H3
InChIKey
VRMAOBRKVYHGGK-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-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

487.0121 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.01938 191.4
[M+Na]+ 510.00132 196.7
[M+NH4]+ 505.04592 194.8
[M+K]+ 525.97526 189.8
[M-H]- 486.00482 189.4
[M+Na-2H]- 507.98677 193.7
[M]+ 487.01155 190.7
[M]- 487.01265 190.7
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.