CID 3084797

7h-benzo(e)perimidin-7-one, 4-bromo-6-((4-methylphenyl)amino)-2-phenyl-

Structural Information

Molecular Formula
C28H18BrN3O
SMILES
CC1=CC=C(C=C1)NC2=CC(=C3C4=C2C(=O)C5=CC=CC=C5C4=NC(=N3)C6=CC=CC=C6)Br
InChI
InChI=1S/C28H18BrN3O/c1-16-11-13-18(14-12-16)30-22-15-21(29)26-24-23(22)27(33)20-10-6-5-9-19(20)25(24)31-28(32-26)17-7-3-2-4-8-17/h2-15,30H,1H3
InChIKey
KJOUJMUHDGAICT-UHFFFAOYSA-N
Compound name
4-bromo-6-(4-methylanilino)-2-phenylbenzo[e]perimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.06332 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.07060 216.6
[M+Na]+ 514.05254 226.9
[M-H]- 490.05604 227.0
[M+NH4]+ 509.09714 227.0
[M+K]+ 530.02648 212.8
[M+H-H2O]+ 474.06058 210.2
[M+HCOO]- 536.06152 230.2
[M+CH3COO]- 550.07717 225.6
[M+Na-2H]- 512.03799 222.6
[M]+ 491.06277 234.7
[M]- 491.06387 234.7
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.