CID 717191

51646-17-4

Structural Information

Molecular Formula
C7H8N4S
SMILES
CC1=CC(=NC2=NC(=S)NN12)C
InChI
InChI=1S/C7H8N4S/c1-4-3-5(2)11-6(8-4)9-7(12)10-11/h3H,1-2H3,(H,10,12)
InChIKey
PZXUJTDXOFHNKC-UHFFFAOYSA-N
Compound name
5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

188
Patents

180.04697 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.054246 135.0
[M+Na]+ 203.036188 149.5
[M-H]- 179.039694 134.9
[M+NH4]+ 198.080793 153.7
[M+K]+ 219.010128 144.2
[M+H-H2O]+ 163.044230 128.7
[M+HCOO]- 225.045171 150.8
[M+CH3COO]- 239.060821 148.8
[M+Na-2H]- 201.021636 139.3
[M]+ 180.04642142 138.4
[M]- 180.04751858 138.4
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

patents stripe