CID 23034834

596850-17-8

Structural Information

Molecular Formula
C7H5F4NS
SMILES
C1=CC(=C(C=C1SC(F)(F)F)F)N
InChI
InChI=1S/C7H5F4NS/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3H,12H2
InChIKey
QNQRDYVNFVFUES-UHFFFAOYSA-N
Compound name
2-fluoro-4-(trifluoromethylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

211.00789 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.015166 134.6
[M+Na]+ 233.997108 144.5
[M-H]- 210.000614 133.3
[M+NH4]+ 229.041713 153.7
[M+K]+ 249.971048 140.2
[M+H-H2O]+ 194.005150 125.9
[M+HCOO]- 256.006091 149.0
[M+CH3COO]- 270.021741 186.3
[M+Na-2H]- 231.982556 136.8
[M]+ 211.00734142 129.7
[M]- 211.00843858 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