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

literature stripe

Patent stripe

patents stripe