CID 5462962

52661-56-0

Structural Information

Molecular Formula
C7H5NO4
SMILES
C1=C(OC(=C1)[N+](=O)[O-])/C=C/C=O
InChI
InChI=1S/C7H5NO4/c9-5-1-2-6-3-4-7(12-6)8(10)11/h1-5H/b2-1+
InChIKey
DXWCZMGIIFEEPU-OWOJBTEDSA-N
Compound name
(E)-3-(5-nitrofuran-2-yl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

167.02185 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02913 131.4
[M+Na]+ 190.01107 143.2
[M+NH4]+ 185.05567 138.6
[M+K]+ 205.98501 142.6
[M-H]- 166.01457 134.1
[M+Na-2H]- 187.99652 135.6
[M]+ 167.02130 133.5
[M]- 167.02240 133.5
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