CID 13534559

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

Structural Information

Molecular Formula
C8H8F3NS
SMILES
C1=CC=C(C(=C1)N)SCC(F)(F)F
InChI
InChI=1S/C8H8F3NS/c9-8(10,11)5-13-7-4-2-1-3-6(7)12/h1-4H,5,12H2
InChIKey
HENBDRLKMRCDES-UHFFFAOYSA-N
Compound name
2-(2,2,2-trifluoroethylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

207.03296 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.04024 137.1
[M+Na]+ 230.02218 145.7
[M-H]- 206.02568 136.6
[M+NH4]+ 225.06678 156.2
[M+K]+ 245.99612 141.6
[M+H-H2O]+ 190.03022 128.9
[M+HCOO]- 252.03116 152.2
[M+CH3COO]- 266.04681 185.3
[M+Na-2H]- 228.00763 140.0
[M]+ 207.03241 133.3
[M]- 207.03351 133.3
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