CID 101400

40775-78-8

Structural Information

Molecular Formula
C7H8N4OS
SMILES
CC1=CC(=O)N2C(=N1)N=C(N2)SC
InChI
InChI=1S/C7H8N4OS/c1-4-3-5(12)11-6(8-4)9-7(10-11)13-2/h3H,1-2H3,(H,8,9,10)
InChIKey
DITIBSDLGMCMTP-UHFFFAOYSA-N
Compound name
5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

133
Patents

196.04189 Da
Monoisotopic Mass

0.4
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

literature stripe

Patent stripe

patents stripe