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 208.0
[M+Na]+ 484.09948 221.4
[M-H]- 460.10298 215.3
[M+NH4]+ 479.14408 220.0
[M+K]+ 500.07342 204.1
[M+H-H2O]+ 444.10752 197.9
[M+HCOO]- 506.10846 221.1
[M+CH3COO]- 520.12411 216.4
[M+Na-2H]- 482.08493 207.3
[M]+ 461.10971 217.2
[M]- 461.11081 217.2
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.