CID 4366583

5453-79-2

Structural Information

Molecular Formula
C8H3N3O6
SMILES
C1=C(C=C(C2=C1C(=O)C(=O)N2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H3N3O6/c12-7-4-1-3(10(14)15)2-5(11(16)17)6(4)9-8(7)13/h1-2H,(H,9,12,13)
InChIKey
LVEFROFFQJHJQW-UHFFFAOYSA-N
Compound name
5,7-dinitro-1H-indole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

237.00218 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.00946 145.0
[M+Na]+ 259.99140 152.6
[M-H]- 235.99490 147.8
[M+NH4]+ 255.03600 161.1
[M+K]+ 275.96534 142.0
[M+H-H2O]+ 219.99944 148.0
[M+HCOO]- 282.00038 168.0
[M+CH3COO]- 296.01603 176.6
[M+Na-2H]- 257.97685 154.0
[M]+ 237.00163 141.0
[M]- 237.00273 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.