CID 2453596

571917-27-6

Structural Information

Molecular Formula
C7H3ClF3N3S
SMILES
C1=C(C2=NNC(=S)N2C=C1C(F)(F)F)Cl
InChI
InChI=1S/C7H3ClF3N3S/c8-4-1-3(7(9,10)11)2-14-5(4)12-13-6(14)15/h1-2H,(H,13,15)
InChIKey
OFZTXHRIINHBNB-UHFFFAOYSA-N
Compound name
8-chloro-6-(trifluoromethyl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.96883 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.97611 143.2
[M+Na]+ 275.95805 158.2
[M-H]- 251.96155 140.3
[M+NH4]+ 271.00265 160.9
[M+K]+ 291.93199 150.9
[M+H-H2O]+ 235.96609 135.4
[M+HCOO]- 297.96703 150.8
[M+CH3COO]- 311.98268 155.6
[M+Na-2H]- 273.94350 146.4
[M]+ 252.96828 143.9
[M]- 252.96938 143.9
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

No patent data available for this compound.