CID 5224732

311315-55-6

Structural Information

Molecular Formula
C24H21BrClN3O
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Cl)N)C#N)C4=CC=C(C=C4)Br)C(=O)C1)C
InChI
InChI=1S/C24H21BrClN3O/c1-24(2)11-19-22(20(30)12-24)21(14-3-5-15(25)6-4-14)18(13-27)23(28)29(19)17-9-7-16(26)8-10-17/h3-10,21H,11-12,28H2,1-2H3
InChIKey
WJKKIDSWVDUEEL-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromophenyl)-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

481.05566 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.06294 209.3
[M+Na]+ 504.04488 224.2
[M-H]- 480.04838 216.6
[M+NH4]+ 499.08948 221.6
[M+K]+ 520.01882 205.7
[M+H-H2O]+ 464.05292 200.1
[M+HCOO]- 526.05386 219.0
[M+CH3COO]- 540.06951 217.9
[M+Na-2H]- 502.03033 208.8
[M]+ 481.05511 220.4
[M]- 481.05621 220.4
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.