CID 60166485

1383456-76-5

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 170.5
[M+Na]+ 362.98446 185.4
[M-H]- 338.98796 172.8
[M+NH4]+ 358.02906 183.7
[M+K]+ 378.95840 176.8
[M+H-H2O]+ 322.99250 163.1
[M+HCOO]- 384.99344 175.9
[M+CH3COO]- 399.00909 181.7
[M+Na-2H]- 360.96991 171.7
[M]+ 339.99469 178.0
[M]- 339.99579 178.0
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.