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 165.1
[M+Na]+ 355.97592 177.3
[M-H]- 331.97942 166.6
[M+NH4]+ 351.02052 183.0
[M+K]+ 371.94986 165.6
[M+H-H2O]+ 315.98396 161.4
[M+HCOO]- 377.98490 172.9
[M+CH3COO]- 392.00055 193.3
[M+Na-2H]- 353.96137 172.7
[M]+ 332.98615 166.4
[M]- 332.98725 166.4
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