CID 4386439

2-amino-4-(5-tert-butyl-2-thienyl)-1-(3,4-dichlorophenyl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C30H27Cl2N3OS
SMILES
CC(C)(C)C1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CC(C3)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl)N)C#N
InChI
InChI=1S/C30H27Cl2N3OS/c1-30(2,3)26-12-11-25(37-26)27-20(16-33)29(34)35(19-9-10-21(31)22(32)15-19)23-13-18(14-24(36)28(23)27)17-7-5-4-6-8-17/h4-12,15,18,27H,13-14,34H2,1-3H3
InChIKey
VCBUFNCUSVWXSG-UHFFFAOYSA-N
Compound name
2-amino-4-(5-tert-butylthiophen-2-yl)-1-(3,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.1252 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.13248 246.6
[M+Na]+ 570.11442 258.9
[M-H]- 546.11792 255.2
[M+NH4]+ 565.15902 254.0
[M+K]+ 586.08836 245.9
[M+H-H2O]+ 530.12246 232.1
[M+HCOO]- 592.12340 245.7
[M+CH3COO]- 606.13905 251.3
[M+Na-2H]- 568.09987 238.8
[M]+ 547.12465 244.5
[M]- 547.12575 244.5
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.