CID 5273996

8-benzyl-6-methyl-2-sulfanyl-3h-imidazo[1,5-a][1,3,5]triazin-4-one

Structural Information

Molecular Formula
C13H12N4OS
SMILES
CC1=NC(=C2N1C(=O)NC(=S)N2)CC3=CC=CC=C3
InChI
InChI=1S/C13H12N4OS/c1-8-14-10(7-9-5-3-2-4-6-9)11-15-12(19)16-13(18)17(8)11/h2-6H,7H2,1H3,(H2,15,16,18,19)
InChIKey
ROWWESTUKKTVQK-UHFFFAOYSA-N
Compound name
8-benzyl-6-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.07318 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08046 160.2
[M+Na]+ 295.06240 173.9
[M-H]- 271.06590 161.9
[M+NH4]+ 290.10700 174.1
[M+K]+ 311.03634 165.4
[M+H-H2O]+ 255.07044 152.7
[M+HCOO]- 317.07138 174.4
[M+CH3COO]- 331.08703 171.8
[M+Na-2H]- 293.04785 163.0
[M]+ 272.07263 162.5
[M]- 272.07373 162.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.