CID 132274858

1961266-44-3

Structural Information

Molecular Formula
C13H6F5S
SMILES
C1=CC2=C(C=C1F)C3=C([S+]2C(F)(F)F)C=CC(=C3)F
InChI
InChI=1S/C13H6F5S/c14-7-1-3-11-9(5-7)10-6-8(15)2-4-12(10)19(11)13(16,17)18/h1-6H/q+1
InChIKey
REXSZQOQQIMKHL-UHFFFAOYSA-N
Compound name
2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

289.01105 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.01833 153.1
[M+Na]+ 312.00027 167.0
[M-H]- 288.00377 154.1
[M+NH4]+ 307.04487 173.8
[M+K]+ 327.97421 155.1
[M+H-H2O]+ 272.00831 146.9
[M+HCOO]- 334.00925 166.1
[M+CH3COO]- 348.02490 193.6
[M+Na-2H]- 309.98572 158.4
[M]+ 289.01050 151.1
[M]- 289.01160 151.1
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

patents stripe