CID 49846465

2-aminophenylsulphur pentafluoride

Structural Information

Molecular Formula
C6H6F5NS
SMILES
C1=CC=C(C(=C1)N)S(F)(F)(F)(F)F
InChI
InChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-4-2-1-3-5(6)12/h1-4H,12H2
InChIKey
PBQAAOKNAPOLGK-UHFFFAOYSA-N
Compound name
2-(pentafluoro-lambda6-sulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

219.01411 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.02139 128.1
[M+Na]+ 242.00333 138.6
[M-H]- 218.00683 125.8
[M+NH4]+ 237.04793 147.0
[M+K]+ 257.97727 134.2
[M+H-H2O]+ 202.01137 119.4
[M+HCOO]- 264.01231 142.3
[M+CH3COO]- 278.02796 186.5
[M+Na-2H]- 239.98878 129.3
[M]+ 219.01356 121.3
[M]- 219.01466 121.3
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