CID 4320764

311334-30-2

Structural Information

Molecular Formula
C24H22BrN3O3
SMILES
COC1=C(C=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)Br)N)C#N)OC
InChI
InChI=1S/C24H22BrN3O3/c1-30-20-11-6-14(12-21(20)31-2)22-17(13-26)24(27)28(16-9-7-15(25)8-10-16)18-4-3-5-19(29)23(18)22/h6-12,22H,3-5,27H2,1-2H3
InChIKey
HKBVQVRWSRAACQ-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.08444 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.09172 208.7
[M+Na]+ 502.07366 220.6
[M-H]- 478.07716 215.6
[M+NH4]+ 497.11826 217.9
[M+K]+ 518.04760 205.3
[M+H-H2O]+ 462.08170 197.9
[M+HCOO]- 524.08264 222.1
[M+CH3COO]- 538.09829 216.6
[M+Na-2H]- 500.05911 207.7
[M]+ 479.08389 219.3
[M]- 479.08499 219.3
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.