CID 67670

2-[(trifluoromethyl)thio]aniline

Structural Information

Molecular Formula
C7H6F3NS
SMILES
C1=CC=C(C(=C1)N)SC(F)(F)F
InChI
InChI=1S/C7H6F3NS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2
InChIKey
HIPLFBJHUALLRK-UHFFFAOYSA-N
Compound name
2-(trifluoromethylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

139
Patents

193.0173 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.024576 132.6
[M+Na]+ 216.006518 141.6
[M-H]- 192.010024 132.3
[M+NH4]+ 211.051123 152.2
[M+K]+ 231.980458 137.7
[M+H-H2O]+ 176.014560 124.6
[M+HCOO]- 238.015501 148.0
[M+CH3COO]- 252.031151 182.3
[M+Na-2H]- 213.991966 135.9
[M]+ 193.01675142 128.4
[M]- 193.01784858 128.4
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