CID 21614381

3-fluoro-4-[(trifluoromethyl)sulfanyl]aniline

Structural Information

Molecular Formula
C7H5F4NS
SMILES
C1=CC(=C(C=C1N)F)SC(F)(F)F
InChI
InChI=1S/C7H5F4NS/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
InChIKey
WJJDGZFCXYKJKM-UHFFFAOYSA-N
Compound name
3-fluoro-4-(trifluoromethylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

211.00789 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01517 134.6
[M+Na]+ 233.99711 144.5
[M-H]- 210.00061 133.3
[M+NH4]+ 229.04171 153.7
[M+K]+ 249.97105 140.2
[M+H-H2O]+ 194.00515 125.9
[M+HCOO]- 256.00609 149.0
[M+CH3COO]- 270.02174 186.3
[M+Na-2H]- 231.98256 136.8
[M]+ 211.00734 129.7
[M]- 211.00844 129.7
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