CID 3003061

3-(4-methylthiadiazol-5-yl)-4-(2-naphthyl)-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C15H11N5S2
SMILES
CC1=C(SN=N1)C2=NNC(=S)N2C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C15H11N5S2/c1-9-13(22-19-16-9)14-17-18-15(21)20(14)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H,18,21)
InChIKey
YKNUZERERNOCIJ-UHFFFAOYSA-N
Compound name
3-(4-methylthiadiazol-5-yl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.0456 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.05288 170.0
[M+Na]+ 348.03482 185.9
[M-H]- 324.03832 175.8
[M+NH4]+ 343.07942 183.7
[M+K]+ 364.00876 177.0
[M+H-H2O]+ 308.04286 163.6
[M+HCOO]- 370.04380 181.3
[M+CH3COO]- 384.05945 181.9
[M+Na-2H]- 346.02027 169.3
[M]+ 325.04505 174.6
[M]- 325.04615 174.6
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.