CID 95161

1-(3-nitrophenyl)butane-1,3-dione

Structural Information

Molecular Formula
C10H9NO4
SMILES
CC(=O)CC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H9NO4/c1-7(12)5-10(13)8-3-2-4-9(6-8)11(14)15/h2-4,6H,5H2,1H3
InChIKey
LENGHKYAWBMFDH-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

207.05316 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.06044 141.5
[M+Na]+ 230.04238 153.6
[M+NH4]+ 225.08698 148.4
[M+K]+ 246.01632 151.5
[M-H]- 206.04588 143.4
[M+Na-2H]- 228.02783 146.7
[M]+ 207.05261 143.4
[M]- 207.05371 143.4
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