CID 95162

1-(4-nitrophenyl)butane-1,3-dione

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

86
Patents

207.05316 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.06044 141.6
[M+Na]+ 230.04238 148.2
[M-H]- 206.04588 145.4
[M+NH4]+ 225.08698 159.4
[M+K]+ 246.01632 143.2
[M+H-H2O]+ 190.05042 140.2
[M+HCOO]- 252.05136 165.8
[M+CH3COO]- 266.06701 180.3
[M+Na-2H]- 228.02783 147.1
[M]+ 207.05261 141.3
[M]- 207.05371 141.3
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