CID 261412

3-(5-(3-nitrophenyl)-2-furyl)propanoic acid

Structural Information

Molecular Formula
C13H11NO5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)CCC(=O)O
InChI
InChI=1S/C13H11NO5/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)
InChIKey
MLSGHFMZJXXUQG-UHFFFAOYSA-N
Compound name
3-[5-(3-nitrophenyl)furan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.06372 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.070996 156.5
[M+Na]+ 284.052938 162.9
[M-H]- 260.056444 163.0
[M+NH4]+ 279.097543 171.7
[M+K]+ 300.026878 157.2
[M+H-H2O]+ 244.060980 154.4
[M+HCOO]- 306.061921 180.3
[M+CH3COO]- 320.077571 186.1
[M+Na-2H]- 282.038386 161.9
[M]+ 261.06317142 157.1
[M]- 261.06426858 157.1
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.