CID 96288

1-(4-nitrophenyl)propane-1,2-dione

Structural Information

Molecular Formula
C9H7NO4
SMILES
CC(=O)C(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO4/c1-6(11)9(12)7-2-4-8(5-3-7)10(13)14/h2-5H,1H3
InChIKey
WCQBWJSIZYUMDJ-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)propane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

193.0375 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.044776 136.6
[M+Na]+ 216.026718 143.7
[M-H]- 192.030224 140.6
[M+NH4]+ 211.071323 155.0
[M+K]+ 232.000658 138.9
[M+H-H2O]+ 176.034760 135.5
[M+HCOO]- 238.035701 161.2
[M+CH3COO]- 252.051351 177.3
[M+Na-2H]- 214.012166 142.7
[M]+ 193.03695142 136.0
[M]- 193.03804858 136.0
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