CID 21904685

63094-56-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

207.03296 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.040236 136.9
[M+Na]+ 230.022178 146.4
[M-H]- 206.025684 136.8
[M+NH4]+ 225.066783 156.3
[M+K]+ 245.996118 142.3
[M+H-H2O]+ 190.030220 128.9
[M+HCOO]- 252.031161 152.0
[M+CH3COO]- 266.046811 186.5
[M+Na-2H]- 228.007626 139.1
[M]+ 207.03241142 133.5
[M]- 207.03350858 133.5
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