CID 118238433

2-(trifluoromethyl)pyridine-3-thiol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

179.00165 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.008926 127.9
[M+Na]+ 201.990868 138.4
[M-H]- 177.994374 127.1
[M+NH4]+ 197.035473 147.5
[M+K]+ 217.964808 135.3
[M+H-H2O]+ 161.998910 119.7
[M+HCOO]- 223.999851 142.2
[M+CH3COO]- 238.015501 177.9
[M+Na-2H]- 199.976316 132.4
[M]+ 179.00110142 125.7
[M]- 179.00219858 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

No literature data available for this compound.

Patent stripe

patents stripe