CID 233726

2,7-dinitroxanthen-9-one

Structural Information

Molecular Formula
C13H6N2O6
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C3=C(O2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H6N2O6/c16-13-9-5-7(14(17)18)1-3-11(9)21-12-4-2-8(15(19)20)6-10(12)13/h1-6H
InChIKey
XMSWUZGXFRVEHY-UHFFFAOYSA-N
Compound name
2,7-dinitroxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

286.02258 Da
Monoisotopic Mass

3.3
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

literature stripe

Patent stripe

patents stripe