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]+ 262.07100 156.5
[M+Na]+ 284.05294 162.9
[M-H]- 260.05644 163.0
[M+NH4]+ 279.09754 171.7
[M+K]+ 300.02688 157.2
[M+H-H2O]+ 244.06098 154.4
[M+HCOO]- 306.06192 180.3
[M+CH3COO]- 320.07757 186.1
[M+Na-2H]- 282.03839 161.9
[M]+ 261.06317 157.1
[M]- 261.06427 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.