CID 6434732

Brn 1592909

Structural Information

Molecular Formula
C13H8N2O6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)/C=C\C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O6/c16-12(9-2-1-3-10(8-9)14(17)18)6-4-11-5-7-13(21-11)15(19)20/h1-8H/b6-4-
InChIKey
PTGULJNWIUVKES-XQRVVYSFSA-N
Compound name
(Z)-3-(5-nitrofuran-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.03824 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04552 166.4
[M+Na]+ 311.02746 171.3
[M-H]- 287.03096 173.7
[M+NH4]+ 306.07206 179.4
[M+K]+ 327.00140 161.6
[M+H-H2O]+ 271.03550 167.8
[M+HCOO]- 333.03644 191.5
[M+CH3COO]- 347.05209 187.4
[M+Na-2H]- 309.01291 173.2
[M]+ 288.03769 164.6
[M]- 288.03879 164.6
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.