CID 3046556

2-bromo-1-(2-phenyl-1h-indol-3-yl)-1,3-butanedione

Structural Information

Molecular Formula
C18H14BrNO2
SMILES
CC(=O)C(C(=O)C1=C(NC2=CC=CC=C21)C3=CC=CC=C3)Br
InChI
InChI=1S/C18H14BrNO2/c1-11(21)16(19)18(22)15-13-9-5-6-10-14(13)20-17(15)12-7-3-2-4-8-12/h2-10,16,20H,1H3
InChIKey
ZZZFJKNMRQEQCQ-UHFFFAOYSA-N
Compound name
2-bromo-1-(2-phenyl-1H-indol-3-yl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.02078 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.02806 177.2
[M+Na]+ 378.01000 187.7
[M-H]- 354.01350 185.0
[M+NH4]+ 373.05460 194.2
[M+K]+ 393.98394 175.2
[M+H-H2O]+ 338.01804 176.1
[M+HCOO]- 400.01898 194.8
[M+CH3COO]- 414.03463 189.7
[M+Na-2H]- 375.99545 179.7
[M]+ 355.02023 196.1
[M]- 355.02133 196.1
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.