CID 49767466

2-(4-hydroxy-3-methoxy-phenyl)-1-(5-nitro-2-furyl)ethanone

Structural Information

Molecular Formula
C13H11NO6
SMILES
COC1=C(C=CC(=C1)CC(=O)C2=CC=C(O2)[N+](=O)[O-])O
InChI
InChI=1S/C13H11NO6/c1-19-12-7-8(2-3-9(12)15)6-10(16)11-4-5-13(20-11)14(17)18/h2-5,7,15H,6H2,1H3
InChIKey
PPCNUJZPHIDRSJ-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-3-methoxyphenyl)-1-(5-nitrofuran-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.05862 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.06590 158.8
[M+Na]+ 300.04784 165.8
[M-H]- 276.05134 165.6
[M+NH4]+ 295.09244 173.5
[M+K]+ 316.02178 160.8
[M+H-H2O]+ 260.05588 156.7
[M+HCOO]- 322.05682 182.7
[M+CH3COO]- 336.07247 189.4
[M+Na-2H]- 298.03329 163.9
[M]+ 277.05807 161.1
[M]- 277.05917 161.1
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

No patent data available for this compound.