CID 2735939

3-(trifluoromethylthio)aniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

438
Patents

193.0173 Da
Monoisotopic Mass

2.7
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

No literature data available for this compound.

Patent stripe

patents stripe