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

939
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 132.6
[M+Na]+ 216.00652 141.6
[M-H]- 192.01002 132.3
[M+NH4]+ 211.05112 152.2
[M+K]+ 231.98046 137.7
[M+H-H2O]+ 176.01456 124.6
[M+HCOO]- 238.01550 148.0
[M+CH3COO]- 252.03115 182.3
[M+Na-2H]- 213.99197 135.9
[M]+ 193.01675 128.4
[M]- 193.01785 128.4
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