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]+ 222.055876 141.4
[M+Na]+ 244.037818 150.5
[M-H]- 220.041324 141.1
[M+NH4]+ 239.082423 160.3
[M+K]+ 260.011758 146.1
[M+H-H2O]+ 204.045860 133.3
[M+HCOO]- 266.046801 156.2
[M+CH3COO]- 280.062451 189.5
[M+Na-2H]- 242.023266 143.1
[M]+ 221.04805142 138.4
[M]- 221.04914858 138.4
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.