CID 5206830

351166-35-3

Structural Information

Molecular Formula
C23H20BrN3O
SMILES
CC1=CC(=CC=C1)N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)Br)C(=O)CCC3
InChI
InChI=1S/C23H20BrN3O/c1-14-4-2-5-17(12-14)27-19-6-3-7-20(28)22(19)21(18(13-25)23(27)26)15-8-10-16(24)11-9-15/h2,4-5,8-12,21H,3,6-7,26H2,1H3
InChIKey
UZCGFIGHJJYYFI-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromophenyl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.07898 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.08626 201.0
[M+Na]+ 456.06820 213.3
[M-H]- 432.07170 207.9
[M+NH4]+ 451.11280 211.9
[M+K]+ 472.04214 196.5
[M+H-H2O]+ 416.07624 190.8
[M+HCOO]- 478.07718 214.6
[M+CH3COO]- 492.09283 209.4
[M+Na-2H]- 454.05365 200.8
[M]+ 433.07843 208.8
[M]- 433.07953 208.8
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.