CID 4984128

311331-19-8

Structural Information

Molecular Formula
C22H17BrClN3O
SMILES
C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)Cl)N)C#N)C4=CC=C(C=C4)Br)C(=O)C1
InChI
InChI=1S/C22H17BrClN3O/c23-14-6-4-13(5-7-14)20-17(12-25)22(26)27(16-10-8-15(24)9-11-16)18-2-1-3-19(28)21(18)20/h4-11,20H,1-3,26H2
InChIKey
WIKWWSBWPAIUJE-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromophenyl)-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.02435 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.03163 202.7
[M+Na]+ 476.01357 216.6
[M-H]- 452.01707 209.6
[M+NH4]+ 471.05817 213.9
[M+K]+ 491.98751 198.4
[M+H-H2O]+ 436.02161 193.3
[M+HCOO]- 498.02255 212.8
[M+CH3COO]- 512.03820 211.3
[M+Na-2H]- 473.99902 202.7
[M]+ 453.02380 212.4
[M]- 453.02490 212.4
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.