CID 2777505

5-(trifluoromethyl)-5h-dibenzo[b,d]thiophen-5-ium tetrafluoroborate

Structural Information

Molecular Formula
C13H8F3S
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3[S+]2C(F)(F)F
InChI
InChI=1S/C13H8F3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8H/q+1
InChIKey
UVFIXEGOSUKAPD-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)dibenzothiophen-5-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

706
Patents

253.02988 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.03716 148.5
[M+Na]+ 276.01910 160.9
[M-H]- 252.02260 151.7
[M+NH4]+ 271.06370 170.5
[M+K]+ 291.99304 149.8
[M+H-H2O]+ 236.02714 144.0
[M+HCOO]- 298.02808 163.9
[M+CH3COO]- 312.04373 185.8
[M+Na-2H]- 274.00455 156.2
[M]+ 253.02933 148.1
[M]- 253.03043 148.1
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