CID 5345780

23366-83-8

Structural Information

Molecular Formula
C13H8BrNO4
SMILES
C1=CC(=CC=C1C(=O)/C=C/C2=CC=C(O2)[N+](=O)[O-])Br
InChI
InChI=1S/C13H8BrNO4/c14-10-3-1-9(2-4-10)12(16)7-5-11-6-8-13(19-11)15(17)18/h1-8H/b7-5+
InChIKey
KFHJWWYSIYEQTP-FNORWQNLSA-N
Compound name
(E)-1-(4-bromophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

320.96368 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.970956 168.3
[M+Na]+ 343.952898 178.4
[M-H]- 319.956404 178.3
[M+NH4]+ 338.997503 185.6
[M+K]+ 359.926838 164.3
[M+H-H2O]+ 303.960940 171.4
[M+HCOO]- 365.961881 190.8
[M+CH3COO]- 379.977531 194.7
[M+Na-2H]- 341.938346 174.2
[M]+ 320.96313142 187.6
[M]- 320.96422858 187.6
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

No patent data available for this compound.