CID 606105

3-amino-4-(methylthio)benzotrifluoride

Structural Information

Molecular Formula
C8H8F3NS
SMILES
CSC1=C(C=C(C=C1)C(F)(F)F)N
InChI
InChI=1S/C8H8F3NS/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3
InChIKey
OQFOLJGOVFYDHZ-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-5-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
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 144.1
[M+Na]+ 230.02218 152.8
[M+NH4]+ 225.06678 150.7
[M+K]+ 245.99612 145.8
[M-H]- 206.02568 142.3
[M+Na-2H]- 228.00763 148.0
[M]+ 207.03241 145.0
[M]- 207.03351 145.0
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