CID 4261501

2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C26H27BrN4O
SMILES
CCN(CC)C1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)Br)N)C#N
InChI
InChI=1S/C26H27BrN4O/c1-3-30(4-2)19-12-8-17(9-13-19)24-21(16-28)26(29)31(20-14-10-18(27)11-15-20)22-6-5-7-23(32)25(22)24/h8-15,24H,3-7,29H2,1-2H3
InChIKey
YUONJUGBEFWZPQ-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.1368 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.14408 215.5
[M+Na]+ 513.12602 225.5
[M-H]- 489.12952 222.5
[M+NH4]+ 508.17062 224.3
[M+K]+ 529.09996 209.4
[M+H-H2O]+ 473.13406 203.9
[M+HCOO]- 535.13500 229.1
[M+CH3COO]- 549.15065 222.4
[M+Na-2H]- 511.11147 213.6
[M]+ 490.13625 224.2
[M]- 490.13735 224.2
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.