CID 5273991

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

Structural Information

Molecular Formula
C9H10N4OS
SMILES
CC1=NC(=C2N1C(=O)NC(=S)N2)CC=C
InChI
InChI=1S/C9H10N4OS/c1-3-4-6-7-11-8(15)12-9(14)13(7)5(2)10-6/h3H,1,4H2,2H3,(H2,11,12,14,15)
InChIKey
LRUNDROBSATWSR-UHFFFAOYSA-N
Compound name
6-methyl-8-prop-2-enyl-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

222.05753 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.064806 147.2
[M+Na]+ 245.046748 161.4
[M-H]- 221.050254 145.7
[M+NH4]+ 240.091353 163.5
[M+K]+ 261.020688 154.0
[M+H-H2O]+ 205.054790 141.0
[M+HCOO]- 267.055731 161.3
[M+CH3COO]- 281.071381 159.5
[M+Na-2H]- 243.032196 149.3
[M]+ 222.05698142 149.8
[M]- 222.05807858 149.8
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.