CID 2735939

3-((trifluoromethyl)thio)aniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

444
Patents

193.0173 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02458 132.6
[M+Na]+ 216.00652 141.6
[M-H]- 192.01002 132.3
[M+NH4]+ 211.05112 152.2
[M+K]+ 231.98046 137.7
[M+H-H2O]+ 176.01456 124.6
[M+HCOO]- 238.01550 148.0
[M+CH3COO]- 252.03115 182.3
[M+Na-2H]- 213.99197 135.9
[M]+ 193.01675 128.4
[M]- 193.01785 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

No literature data available for this compound.

Patent stripe

patents stripe