CID 3239715

311331-25-6

Structural Information

Molecular Formula
C21H17BrN4O
SMILES
C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)Br)N)C#N)C4=CN=CC=C4)C(=O)C1
InChI
InChI=1S/C21H17BrN4O/c22-14-6-8-15(9-7-14)26-17-4-1-5-18(27)20(17)19(16(11-23)21(26)24)13-3-2-10-25-12-13/h2-3,6-10,12,19H,1,4-5,24H2
InChIKey
YKKSASFLZPMOSZ-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

420.05856 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.06584 193.7
[M+Na]+ 443.04778 205.7
[M-H]- 419.05128 199.0
[M+NH4]+ 438.09238 203.5
[M+K]+ 459.02172 189.1
[M+H-H2O]+ 403.05582 182.8
[M+HCOO]- 465.05676 206.7
[M+CH3COO]- 479.07241 201.9
[M+Na-2H]- 441.03323 195.3
[M]+ 420.05801 201.0
[M]- 420.05911 201.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.