CID 612417

5-(3-nitrophenyl)furfural

Structural Information

Molecular Formula
C11H7NO4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)C=O
InChI
InChI=1S/C11H7NO4/c13-7-10-4-5-11(16-10)8-2-1-3-9(6-8)12(14)15/h1-7H
InChIKey
DXUACWQWQDJZMY-UHFFFAOYSA-N
Compound name
5-(3-nitrophenyl)furan-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

90
Patents

217.0375 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.04478 143.9
[M+Na]+ 240.02672 152.2
[M-H]- 216.03022 152.1
[M+NH4]+ 235.07132 161.9
[M+K]+ 256.00066 146.9
[M+H-H2O]+ 200.03476 142.1
[M+HCOO]- 262.03570 170.8
[M+CH3COO]- 276.05135 179.8
[M+Na-2H]- 238.01217 151.8
[M]+ 217.03695 144.9
[M]- 217.03805 144.9
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