CID 1965647

2-benzylthio-5-methyl-s-triazolo(1,5-a)pyrimidin-7-ol

Structural Information

Molecular Formula
C13H12N4OS
SMILES
CC1=CC(=O)N2C(=N1)N=C(N2)SCC3=CC=CC=C3
InChI
InChI=1S/C13H12N4OS/c1-9-7-11(18)17-12(14-9)15-13(16-17)19-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15,16)
InChIKey
UDFQYYGCNPFPBZ-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

8
Patents

272.07318 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08046 159.3
[M+Na]+ 295.06240 172.3
[M-H]- 271.06590 161.9
[M+NH4]+ 290.10700 173.7
[M+K]+ 311.03634 165.3
[M+H-H2O]+ 255.07044 151.1
[M+HCOO]- 317.07138 174.9
[M+CH3COO]- 331.08703 171.3
[M+Na-2H]- 293.04785 163.3
[M]+ 272.07263 163.6
[M]- 272.07373 163.6
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