CID 3055654

7-(trifluoromethyl)-1-azaphenoxathiin 10,10-dioxide

Structural Information

Molecular Formula
C12H6F3NO3S
SMILES
C1=CC2=C(N=C1)S(=O)(=O)C3=C(O2)C=C(C=C3)C(F)(F)F
InChI
InChI=1S/C12H6F3NO3S/c13-12(14,15)7-3-4-10-9(6-7)19-8-2-1-5-16-11(8)20(10,17)18/h1-6H
InChIKey
ZHYIJALDXNKULQ-UHFFFAOYSA-N
Compound name
7-(trifluoromethyl)-[1,4]benzoxathiino[3,2-b]pyridine 10,10-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.00204 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.00932 157.4
[M+Na]+ 323.99126 170.2
[M-H]- 299.99476 159.1
[M+NH4]+ 319.03586 174.8
[M+K]+ 339.96520 166.4
[M+H-H2O]+ 283.99930 148.5
[M+HCOO]- 346.00024 168.3
[M+CH3COO]- 360.01589 169.4
[M+Na-2H]- 321.97671 165.9
[M]+ 301.00149 158.7
[M]- 301.00259 158.7
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.