CID 776806

3-(5-(2-nitrophenyl)furan-2-yl)acrylic acid

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]+ 260.05535 155.8
[M+Na]+ 282.03729 162.5
[M-H]- 258.04079 162.4
[M+NH4]+ 277.08189 171.1
[M+K]+ 298.01123 156.3
[M+H-H2O]+ 242.04533 153.8
[M+HCOO]- 304.04627 179.8
[M+CH3COO]- 318.06192 184.4
[M+Na-2H]- 280.02274 161.2
[M]+ 259.04752 155.6
[M]- 259.04862 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