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

11
Patents

193.0375 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04478 137.0
[M+Na]+ 216.02672 149.3
[M+NH4]+ 211.07132 144.1
[M+K]+ 232.00066 147.5
[M-H]- 192.03022 138.9
[M+Na-2H]- 214.01217 142.5
[M]+ 193.03695 139.0
[M]- 193.03805 139.0
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