CID 458975

2-nitrophenoxathiin-10,10-dioxide

Structural Information

Molecular Formula
C12H7NO5S
SMILES
C1=CC=C2C(=C1)OC3=C(S2(=O)=O)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H7NO5S/c14-13(15)8-5-6-10-12(7-8)19(16,17)11-4-2-1-3-9(11)18-10/h1-7H
InChIKey
DURHLDOYVCSYMF-UHFFFAOYSA-N
Compound name
2-nitrophenoxathiine 10,10-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.0045 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.01178 151.0
[M+Na]+ 299.99372 160.5
[M-H]- 275.99722 157.7
[M+NH4]+ 295.03832 169.2
[M+K]+ 315.96766 154.1
[M+H-H2O]+ 260.00176 149.2
[M+HCOO]- 322.00270 168.6
[M+CH3COO]- 336.01835 189.0
[M+Na-2H]- 297.97917 162.5
[M]+ 277.00395 153.8
[M]- 277.00505 153.8
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.