CID 458077

2,8-dinitrophenoxathiine 10,10-dioxide

Structural Information

Molecular Formula
C12H6N2O7S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])S(=O)(=O)C3=C(O2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H6N2O7S/c15-13(16)7-1-3-9-11(5-7)22(19,20)12-6-8(14(17)18)2-4-10(12)21-9/h1-6H
InChIKey
RCZGYCQJRKGHLX-UHFFFAOYSA-N
Compound name
2,8-dinitrophenoxathiine 10,10-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.98956 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.99684 162.1
[M+Na]+ 344.97878 168.9
[M-H]- 320.98228 168.1
[M+NH4]+ 340.02338 176.3
[M+K]+ 360.95272 158.9
[M+H-H2O]+ 304.98682 163.8
[M+HCOO]- 366.98776 179.3
[M+CH3COO]- 381.00341 192.7
[M+Na-2H]- 342.96423 174.8
[M]+ 321.98901 162.8
[M]- 321.99011 162.8
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

No patent data available for this compound.