CID 220949

Nsc4516

Structural Information

Molecular Formula
C13H6N2O6
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=C(C=C3O2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H6N2O6/c16-13-8-3-1-2-4-10(8)21-11-6-7(14(17)18)5-9(12(11)13)15(19)20/h1-6H
InChIKey
PQLZFUILTVDULJ-UHFFFAOYSA-N
Compound name
1,3-dinitroxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.02258 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.02986 156.8
[M+Na]+ 309.01180 165.1
[M-H]- 285.01530 163.7
[M+NH4]+ 304.05640 170.7
[M+K]+ 324.98574 155.2
[M+H-H2O]+ 269.01984 157.8
[M+HCOO]- 331.02078 181.2
[M+CH3COO]- 345.03643 190.7
[M+Na-2H]- 306.99725 170.2
[M]+ 286.02203 158.3
[M]- 286.02313 158.3
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.