CID 3007106

4h-1,2,4-triazole, 3-acetonylthio-5-(4-pyridyl)-

Structural Information

Molecular Formula
C10H10N4OS
SMILES
CC(=O)CSC1=NNC(=N1)C2=CC=NC=C2
InChI
InChI=1S/C10H10N4OS/c1-7(15)6-16-10-12-9(13-14-10)8-2-4-11-5-3-8/h2-5H,6H2,1H3,(H,12,13,14)
InChIKey
ZNGITIZOGUCWOQ-UHFFFAOYSA-N
Compound name
1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.05753 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.064806 149.8
[M+Na]+ 257.046748 159.5
[M-H]- 233.050254 150.7
[M+NH4]+ 252.091353 163.9
[M+K]+ 273.020688 154.7
[M+H-H2O]+ 217.054790 141.3
[M+HCOO]- 279.055731 164.1
[M+CH3COO]- 293.071381 161.2
[M+Na-2H]- 255.032196 151.6
[M]+ 234.05698142 151.3
[M]- 234.05807858 151.3
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.