CID 2777500

160656-62-2

Structural Information

Molecular Formula
C13H8F3O3S2
SMILES
C1=CC=C2C(=C1)C3=C([S+]2C(F)(F)F)C=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C13H7F3O3S2/c14-13(15,16)20-11-4-2-1-3-9(11)10-6-5-8(7-12(10)20)21(17,18)19/h1-7H/p+1
InChIKey
MAAZDBJRZKJGIM-UHFFFAOYSA-O
Compound name
5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

332.9867 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.99398 162.0
[M+Na]+ 355.97592 172.8
[M+NH4]+ 351.02052 169.1
[M+K]+ 371.94986 167.0
[M-H]- 331.97942 160.4
[M+Na-2H]- 353.96137 165.9
[M]+ 332.98615 164.1
[M]- 332.98725 164.1
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

patents stripe