CID 77242

2-nitro-1,3-indandione

Structural Information

Molecular Formula
C9H5NO4
SMILES
C1=CC=C2C(=C1)C(=O)C(C2=O)[N+](=O)[O-]
InChI
InChI=1S/C9H5NO4/c11-8-5-3-1-2-4-6(5)9(12)7(8)10(13)14/h1-4,7H
InChIKey
CJGMVHVKJXBIDT-UHFFFAOYSA-N
Compound name
2-nitroindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

160
Patents

191.02185 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.029126 134.7
[M+Na]+ 214.011068 144.0
[M-H]- 190.014574 140.1
[M+NH4]+ 209.055673 156.4
[M+K]+ 229.985008 137.8
[M+H-H2O]+ 174.019110 134.4
[M+HCOO]- 236.020051 160.3
[M+CH3COO]- 250.035701 175.9
[M+Na-2H]- 211.996516 142.1
[M]+ 191.02130142 134.1
[M]- 191.02239858 134.1
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