CID 15081647

Chembl379062

Structural Information

Molecular Formula
C8H13N3O4S
SMILES
CC1=NN(C(=S)NC1=O)COC(CO)CO
InChI
InChI=1S/C8H13N3O4S/c1-5-7(14)9-8(16)11(10-5)4-15-6(2-12)3-13/h6,12-13H,2-4H2,1H3,(H,9,14,16)
InChIKey
HUPLYXUSUJSXLJ-UHFFFAOYSA-N
Compound name
2-(1,3-dihydroxypropan-2-yloxymethyl)-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

247.06268 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.06996 151.2
[M+Na]+ 270.05190 160.3
[M-H]- 246.05540 147.4
[M+NH4]+ 265.09650 163.3
[M+K]+ 286.02584 155.5
[M+H-H2O]+ 230.05994 144.3
[M+HCOO]- 292.06088 162.5
[M+CH3COO]- 306.07653 184.2
[M+Na-2H]- 268.03735 152.0
[M]+ 247.06213 153.5
[M]- 247.06323 153.5
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

No patent data available for this compound.