CID 776806

58110-36-4

Structural Information

Molecular Formula
C13H9NO5
SMILES
C1=CC=C(C(=C1)C2=CC=C(O2)/C=C/C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO5/c15-13(16)8-6-9-5-7-12(19-9)10-3-1-2-4-11(10)14(17)18/h1-8H,(H,15,16)/b8-6+
InChIKey
AOSUZFHFKHDFMW-SOFGYWHQSA-N
Compound name
(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

259.04807 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.055346 155.8
[M+Na]+ 282.037288 162.5
[M-H]- 258.040794 162.4
[M+NH4]+ 277.081893 171.1
[M+K]+ 298.011228 156.3
[M+H-H2O]+ 242.045330 153.8
[M+HCOO]- 304.046271 179.8
[M+CH3COO]- 318.061921 184.4
[M+Na-2H]- 280.022736 161.2
[M]+ 259.04752142 155.6
[M]- 259.04861858 155.6
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

patents stripe