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

16
Patents

203.9969 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.004176 134.8
[M+Na]+ 226.986118 145.1
[M-H]- 202.989624 135.2
[M+NH4]+ 222.030723 153.7
[M+K]+ 242.960058 141.1
[M+H-H2O]+ 186.994160 125.8
[M+HCOO]- 248.995101 151.6
[M+CH3COO]- 263.010751 185.7
[M+Na-2H]- 224.971566 139.7
[M]+ 203.99635142 132.6
[M]- 203.99744858 132.6
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