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]+ 223.06481 147.2
[M+Na]+ 245.04675 161.4
[M-H]- 221.05025 145.7
[M+NH4]+ 240.09135 163.5
[M+K]+ 261.02069 154.0
[M+H-H2O]+ 205.05479 141.0
[M+HCOO]- 267.05573 161.3
[M+CH3COO]- 281.07138 159.5
[M+Na-2H]- 243.03220 149.3
[M]+ 222.05698 149.8
[M]- 222.05808 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.