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

179
Patents

179.00165 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.00893 127.9
[M+Na]+ 201.99087 138.4
[M-H]- 177.99437 127.1
[M+NH4]+ 197.03547 147.5
[M+K]+ 217.96481 135.3
[M+H-H2O]+ 161.99891 119.7
[M+HCOO]- 223.99985 142.2
[M+CH3COO]- 238.01550 177.9
[M+Na-2H]- 199.97632 132.4
[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

No literature data available for this compound.

Patent stripe

patents stripe