CID 25019980

951753-87-0

Structural Information

Molecular Formula
C8H2F3N3S
SMILES
C1=C(C=NC(=C1C(F)(F)F)C#N)N=C=S
InChI
InChI=1S/C8H2F3N3S/c9-8(10,11)6-1-5(14-4-15)3-13-7(6)2-12/h1,3H
InChIKey
NQNLQGJLAVDALO-UHFFFAOYSA-N
Compound name
5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

291
Patents

228.99216 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.99944 144.3
[M+Na]+ 251.98138 155.8
[M-H]- 227.98488 144.6
[M+NH4]+ 247.02598 160.2
[M+K]+ 267.95532 152.3
[M+H-H2O]+ 211.98942 128.8
[M+HCOO]- 273.99036 157.4
[M+CH3COO]- 288.00601 202.3
[M+Na-2H]- 249.96683 147.4
[M]+ 228.99161 137.6
[M]- 228.99271 137.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe