CID 49767465

2-(1,3-benzodioxol-5-yl)-1-(5-nitro-2-furyl)ethanone

Structural Information

Molecular Formula
C13H9NO6
SMILES
C1OC2=C(O1)C=C(C=C2)CC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO6/c15-9(10-3-4-13(20-10)14(16)17)5-8-1-2-11-12(6-8)19-7-18-11/h1-4,6H,5,7H2
InChIKey
OWBYQUMPXNXLDU-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-1-(5-nitrofuran-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.043 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.05028 158.8
[M+Na]+ 298.03222 165.5
[M-H]- 274.03572 168.8
[M+NH4]+ 293.07682 173.9
[M+K]+ 314.00616 162.9
[M+H-H2O]+ 258.04026 158.4
[M+HCOO]- 320.04120 181.2
[M+CH3COO]- 334.05685 190.2
[M+Na-2H]- 296.01767 165.9
[M]+ 275.04245 161.9
[M]- 275.04355 161.9
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.