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]+ 321.97096 168.3
[M+Na]+ 343.95290 178.4
[M-H]- 319.95640 178.3
[M+NH4]+ 338.99750 185.6
[M+K]+ 359.92684 164.3
[M+H-H2O]+ 303.96094 171.4
[M+HCOO]- 365.96188 190.8
[M+CH3COO]- 379.97753 194.7
[M+Na-2H]- 341.93835 174.2
[M]+ 320.96313 187.6
[M]- 320.96423 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.