CID 4592644

311318-15-7

Structural Information

Molecular Formula
C24H21Br2N3O
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Br)N)C#N)C4=CC=C(C=C4)Br)C(=O)C1)C
InChI
InChI=1S/C24H21Br2N3O/c1-24(2)11-19-22(20(30)12-24)21(14-3-5-15(25)6-4-14)18(13-27)23(28)29(19)17-9-7-16(26)8-10-17/h3-10,21H,11-12,28H2,1-2H3
InChIKey
XQLJHHLQUATEJO-UHFFFAOYSA-N
Compound name
2-amino-1,4-bis(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.0051 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.01238 192.7
[M+Na]+ 547.99432 204.1
[M-H]- 523.99782 198.6
[M+NH4]+ 543.03892 203.5
[M+K]+ 563.96826 185.2
[M+H-H2O]+ 508.00236 191.9
[M+HCOO]- 570.00330 204.1
[M+CH3COO]- 584.01895 200.9
[M+Na-2H]- 545.97977 193.2
[M]+ 525.00455 216.7
[M]- 525.00565 216.7
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.