CID 15863

5-nitrofuran-2-acrylaldehyde

Structural Information

Molecular Formula
C7H5NO4
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C=CC=O
InChI
InChI=1S/C7H5NO4/c9-5-1-2-6-3-4-7(12-6)8(10)11/h1-5H
InChIKey
DXWCZMGIIFEEPU-UHFFFAOYSA-N
Compound name
3-(5-nitrofuran-2-yl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

411
Patents

167.02185 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.029126 131.7
[M+Na]+ 190.011068 140.1
[M-H]- 166.014574 136.4
[M+NH4]+ 185.055673 151.9
[M+K]+ 205.985008 135.7
[M+H-H2O]+ 150.019110 131.2
[M+HCOO]- 212.020051 158.6
[M+CH3COO]- 226.035701 169.2
[M+Na-2H]- 187.996516 140.1
[M]+ 167.02130142 132.6
[M]- 167.02239858 132.6
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

patents stripe