CID 45598099

5-isothiocyanato-2-(trifluoromethyl)pyridine

Structural Information

Molecular Formula
C7H3F3N2S
SMILES
C1=CC(=NC=C1N=C=S)C(F)(F)F
InChI
InChI=1S/C7H3F3N2S/c8-7(9,10)6-2-1-5(3-11-6)12-4-13/h1-3H
InChIKey
NEGJIUNBOBNOHZ-UHFFFAOYSA-N
Compound name
5-isothiocyanato-2-(trifluoromethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

203.9969 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.00418 142.2
[M+Na]+ 226.98612 151.4
[M+NH4]+ 222.03072 148.2
[M+K]+ 242.96006 144.0
[M-H]- 202.98962 139.8
[M+Na-2H]- 224.97157 146.9
[M]+ 203.99635 143.0
[M]- 203.99745 143.0
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