CID 62875046

5-(quinolin-6-yl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C11H8N4S
SMILES
C1=CC2=C(C=CC(=C2)C3=NC(=S)NN3)N=C1
InChI
InChI=1S/C11H8N4S/c16-11-13-10(14-15-11)8-3-4-9-7(6-8)2-1-5-12-9/h1-6H,(H2,13,14,15,16)
InChIKey
JMHFLCPKFIXEAX-UHFFFAOYSA-N
Compound name
5-quinolin-6-yl-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.04697 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.054246 146.6
[M+Na]+ 251.036188 159.5
[M-H]- 227.039694 147.9
[M+NH4]+ 246.080793 161.9
[M+K]+ 267.010128 151.6
[M+H-H2O]+ 211.044230 139.1
[M+HCOO]- 273.045171 161.3
[M+CH3COO]- 287.060821 158.7
[M+Na-2H]- 249.021636 151.9
[M]+ 228.04642142 146.8
[M]- 228.04751858 146.8
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.