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 134.8
[M+Na]+ 226.98612 145.1
[M-H]- 202.98962 135.2
[M+NH4]+ 222.03072 153.7
[M+K]+ 242.96006 141.1
[M+H-H2O]+ 186.99416 125.8
[M+HCOO]- 248.99510 151.6
[M+CH3COO]- 263.01075 185.7
[M+Na-2H]- 224.97157 139.7
[M]+ 203.99635 132.6
[M]- 203.99745 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