CID 123054

372-16-7

Structural Information

Molecular Formula
C7H6F3NS
SMILES
C1=CC(=CC=C1N)SC(F)(F)F
InChI
InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
InChIKey
OHHHTUXVBNGOGI-UHFFFAOYSA-N
Compound name
4-(trifluoromethylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

923
Patents

193.0173 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02458 139.0
[M+Na]+ 216.00652 147.6
[M+NH4]+ 211.05112 145.8
[M+K]+ 231.98046 140.7
[M-H]- 192.01002 137.2
[M+Na-2H]- 213.99197 143.4
[M]+ 193.01675 139.9
[M]- 193.01785 139.9
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