CID 3085841

72796-89-5

Structural Information

Molecular Formula
C7H8N4OS
SMILES
CC1=CC(=O)N2C(=N1)N=C(N2)CS
InChI
InChI=1S/C7H8N4OS/c1-4-2-6(12)11-7(8-4)9-5(3-13)10-11/h2,13H,3H2,1H3,(H,8,9,10)
InChIKey
DZBAOTXCAMRFHP-UHFFFAOYSA-N
Compound name
5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

25
Patents

196.04189 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04917 140.4
[M+Na]+ 219.03111 154.4
[M+NH4]+ 214.07571 147.8
[M+K]+ 235.00505 148.4
[M-H]- 195.03461 140.1
[M+Na-2H]- 217.01656 145.2
[M]+ 196.04134 142.7
[M]- 196.04244 142.7
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

patents stripe