CID 738549

4-allyl-5-pyridin-4-yl-4h-[1,2,4]triazole-3-thiol

Structural Information

Molecular Formula
C10H10N4S
SMILES
C=CCN1C(=NNC1=S)C2=CC=NC=C2
InChI
InChI=1S/C10H10N4S/c1-2-7-14-9(12-13-10(14)15)8-3-5-11-6-4-8/h2-6H,1,7H2,(H,13,15)
InChIKey
YDSITGDYTVXFBE-UHFFFAOYSA-N
Compound name
4-prop-2-enyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

218.06262 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06990 146.7
[M+Na]+ 241.05184 158.2
[M-H]- 217.05534 147.8
[M+NH4]+ 236.09644 162.0
[M+K]+ 257.02578 151.7
[M+H-H2O]+ 201.05988 138.6
[M+HCOO]- 263.06082 161.9
[M+CH3COO]- 277.07647 158.7
[M+Na-2H]- 239.03729 148.6
[M]+ 218.06207 147.1
[M]- 218.06317 147.1
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.