CID 705426

5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thiol

Structural Information

Molecular Formula
C7H8N4S
SMILES
CC1=CC(=NC2=NNC(=S)N12)C
InChI
InChI=1S/C7H8N4S/c1-4-3-5(2)11-6(8-4)9-10-7(11)12/h3H,1-2H3,(H,10,12)
InChIKey
YINCJELKAOSUAF-UHFFFAOYSA-N
Compound name
5,7-dimethyl-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

180.04697 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.05425 135.0
[M+Na]+ 203.03619 149.5
[M-H]- 179.03969 134.9
[M+NH4]+ 198.08079 153.7
[M+K]+ 219.01013 144.2
[M+H-H2O]+ 163.04423 128.7
[M+HCOO]- 225.04517 150.8
[M+CH3COO]- 239.06082 148.8
[M+Na-2H]- 201.02164 139.3
[M]+ 180.04642 138.4
[M]- 180.04752 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