CID 3569635

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

Structural Information

Molecular Formula
C24H24BrN3OS
SMILES
CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC(=CC=C4)Br)N)C#N
InChI
InChI=1S/C24H24BrN3OS/c1-13-8-17(14(2)30-13)21-18(12-26)23(27)28(16-7-5-6-15(25)9-16)19-10-24(3,4)11-20(29)22(19)21/h5-9,21H,10-11,27H2,1-4H3
InChIKey
HLOJDNDIJBHMMG-UHFFFAOYSA-N
Compound name
2-amino-1-(3-bromophenyl)-4-(2,5-dimethylthiophen-3-yl)-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

481.08234 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.08962 192.9
[M+Na]+ 504.07156 197.4
[M+NH4]+ 499.11616 195.9
[M+K]+ 520.04550 191.1
[M-H]- 480.07506 190.8
[M+Na-2H]- 502.05701 194.7
[M]+ 481.08179 191.9
[M]- 481.08289 191.9
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.