CID 4602624

311323-36-1

Structural Information

Molecular Formula
C25H24BrN3O
SMILES
CC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)Br)C(=O)CC(C3)(C)C
InChI
InChI=1S/C25H24BrN3O/c1-15-4-10-18(11-5-15)29-20-12-25(2,3)13-21(30)23(20)22(19(14-27)24(29)28)16-6-8-17(26)9-7-16/h4-11,22H,12-13,28H2,1-3H3
InChIKey
RYXYYEAGXZBDGN-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromophenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.11026 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.11754 202.3
[M+Na]+ 484.09948 208.2
[M+NH4]+ 479.14408 205.0
[M+K]+ 500.07342 200.7
[M-H]- 460.10298 200.8
[M+Na-2H]- 482.08493 204.7
[M]+ 461.10971 201.4
[M]- 461.11081 201.4
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.