CID 43302790

5-methyl-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline

Structural Information

Molecular Formula
C9H10F3NS
SMILES
CC1=CC(=C(C=C1)SCC(F)(F)F)N
InChI
InChI=1S/C9H10F3NS/c1-6-2-3-8(7(13)4-6)14-5-9(10,11)12/h2-4H,5,13H2,1H3
InChIKey
QOKADNKYDDRNET-UHFFFAOYSA-N
Compound name
5-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.0486 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05588 148.2
[M+Na]+ 244.03782 156.8
[M+NH4]+ 239.08242 154.7
[M+K]+ 260.01176 149.5
[M-H]- 220.04132 146.4
[M+Na-2H]- 242.02327 151.9
[M]+ 221.04805 149.1
[M]- 221.04915 149.1
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

No patent data available for this compound.