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

57
Patents

207.03296 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.04024 136.9
[M+Na]+ 230.02218 146.4
[M-H]- 206.02568 136.8
[M+NH4]+ 225.06678 156.3
[M+K]+ 245.99612 142.3
[M+H-H2O]+ 190.03022 128.9
[M+HCOO]- 252.03116 152.0
[M+CH3COO]- 266.04681 186.5
[M+Na-2H]- 228.00763 139.1
[M]+ 207.03241 133.5
[M]- 207.03351 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