CID 60166485

Chembl2177858

Structural Information

Molecular Formula
C13H10Cl2N4OS
SMILES
CC1=CC(=O)N2C(=N1)N=C(N2)SCC3=C(C=CC(=C3)Cl)Cl
InChI
InChI=1S/C13H10Cl2N4OS/c1-7-4-11(20)19-12(16-7)17-13(18-19)21-6-8-5-9(14)2-3-10(8)15/h2-5H,6H2,1H3,(H,16,17,18)
InChIKey
JICXWLUVNVFUJJ-UHFFFAOYSA-N
Compound name
2-[(2,5-dichlorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.99524 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.00252 174.6
[M+Na]+ 362.98446 192.3
[M+NH4]+ 358.02906 182.4
[M+K]+ 378.95840 183.1
[M-H]- 338.98796 177.0
[M+Na-2H]- 360.96991 181.5
[M]+ 339.99469 179.0
[M]- 339.99579 179.0
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.