CID 2806946

4-pentyl-5-(pyridin-4-yl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C12H16N4S
SMILES
CCCCCN1C(=NNC1=S)C2=CC=NC=C2
InChI
InChI=1S/C12H16N4S/c1-2-3-4-9-16-11(14-15-12(16)17)10-5-7-13-8-6-10/h5-8H,2-4,9H2,1H3,(H,15,17)
InChIKey
VSQDOCBKCDZNFN-UHFFFAOYSA-N
Compound name
4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

248.10957 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.116846 155.6
[M+Na]+ 271.098788 165.8
[M-H]- 247.102294 156.3
[M+NH4]+ 266.143393 169.7
[M+K]+ 287.072728 159.5
[M+H-H2O]+ 231.106830 147.0
[M+HCOO]- 293.107771 170.0
[M+CH3COO]- 307.123421 166.7
[M+Na-2H]- 269.084236 156.5
[M]+ 248.10902142 157.4
[M]- 248.11011858 157.4
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

No patent data available for this compound.