CID 3714237

6-bromo-3'-nitroflavone

Structural Information

Molecular Formula
C15H8BrNO4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC(=O)C3=C(O2)C=CC(=C3)Br
InChI
InChI=1S/C15H8BrNO4/c16-10-4-5-14-12(7-10)13(18)8-15(21-14)9-2-1-3-11(6-9)17(19)20/h1-8H
InChIKey
IPHSQMSRIWZULE-UHFFFAOYSA-N
Compound name
6-bromo-2-(3-nitrophenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

25
Patents

344.96368 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.97096 169.6
[M+Na]+ 367.95290 181.0
[M-H]- 343.95640 180.8
[M+NH4]+ 362.99750 185.4
[M+K]+ 383.92684 167.0
[M+H-H2O]+ 327.96094 171.8
[M+HCOO]- 389.96188 191.0
[M+CH3COO]- 403.97753 201.6
[M+Na-2H]- 365.93835 179.3
[M]+ 344.96313 189.9
[M]- 344.96423 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe