CID 12404523

3-[(trifluoromethyl)sulfanyl]pyridine hydrochloride

Structural Information

Molecular Formula
C6H4F3NS
SMILES
C1=CC(=CN=C1)SC(F)(F)F
InChI
InChI=1S/C6H4F3NS/c7-6(8,9)11-5-2-1-3-10-4-5/h1-4H
InChIKey
GHTWJSDDUFAQTK-UHFFFAOYSA-N
Compound name
3-(trifluoromethylsulfanyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

179.00165 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.00893 128.2
[M+Na]+ 201.99087 137.8
[M-H]- 177.99437 127.1
[M+NH4]+ 197.03547 147.6
[M+K]+ 217.96481 134.7
[M+H-H2O]+ 161.99891 119.8
[M+HCOO]- 223.99985 142.6
[M+CH3COO]- 238.01550 176.9
[M+Na-2H]- 199.97632 133.4
[M]+ 179.00110 125.7
[M]- 179.00220 125.7
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