CID 101375

1,2-bis(3-nitrophenyl)ethane-1,2-dione

Structural Information

Molecular Formula
C14H8N2O6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H8N2O6/c17-13(9-3-1-5-11(7-9)15(19)20)14(18)10-4-2-6-12(8-10)16(21)22/h1-8H
InChIKey
SGKVXDKTNJHBCA-UHFFFAOYSA-N
Compound name
1,2-bis(3-nitrophenyl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

300.03824 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.04552 165.3
[M+Na]+ 323.02746 178.8
[M+NH4]+ 318.07206 171.2
[M+K]+ 339.00140 183.8
[M-H]- 299.03096 170.2
[M+Na-2H]- 321.01291 171.8
[M]+ 300.03769 168.2
[M]- 300.03879 168.2
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