CID 228591

1-(5-nitro-2-furyl)-1-pentanone

Structural Information

Molecular Formula
C9H11NO4
SMILES
CCCCC(=O)C1=CC=C(O1)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO4/c1-2-3-4-7(11)8-5-6-9(14-8)10(12)13/h5-6H,2-4H2,1H3
InChIKey
WRJRGRSAJDIKAU-UHFFFAOYSA-N
Compound name
1-(5-nitrofuran-2-yl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

197.0688 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07608 142.6
[M+Na]+ 220.05802 149.6
[M-H]- 196.06152 147.0
[M+NH4]+ 215.10262 161.5
[M+K]+ 236.03196 145.7
[M+H-H2O]+ 180.06606 141.7
[M+HCOO]- 242.06700 167.7
[M+CH3COO]- 256.08265 177.7
[M+Na-2H]- 218.04347 148.7
[M]+ 197.06825 144.4
[M]- 197.06935 144.4
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