CID 161593

5-(4-nitrophenyl)furan-2-carboxylic acid

Structural Information

Molecular Formula
C11H7NO5
SMILES
C1=CC(=CC=C1C2=CC=C(O2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-1-3-8(4-2-7)12(15)16/h1-6H,(H,13,14)
InChIKey
FXZTYDPWMQBTDH-UHFFFAOYSA-N
Compound name
5-(4-nitrophenyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

248
Patents

233.03242 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.039696 146.6
[M+Na]+ 256.021638 153.9
[M-H]- 232.025144 153.5
[M+NH4]+ 251.066243 163.0
[M+K]+ 271.995578 148.7
[M+H-H2O]+ 216.029680 144.9
[M+HCOO]- 278.030621 171.1
[M+CH3COO]- 292.046271 180.0
[M+Na-2H]- 254.007086 153.1
[M]+ 233.03187142 146.5
[M]- 233.03296858 146.5
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