CID 1965647

51646-33-4

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	273.08046	159.6
[M+Na]+	295.06240	175.4
[M+NH4]+	290.10700	167.2
[M+K]+	311.03634	167.6
[M-H]-	271.06590	161.9
[M+Na-2H]-	293.04785	167.3
[M]+	272.07263	163.0
[M]-	272.07373	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe