CID 646523

290835-04-0

Structural Information

Molecular Formula
C11H9N3O3S
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NNC(=O)NC2=O
InChI
InChI=1S/C11H9N3O3S/c15-8(7-4-2-1-3-5-7)6-18-10-9(16)12-11(17)14-13-10/h1-5H,6H2,(H2,12,14,16,17)
InChIKey
OWMOXLXHCHCCRB-UHFFFAOYSA-N
Compound name
6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

263.03647 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.043746 154.8
[M+Na]+ 286.025688 164.3
[M-H]- 262.029194 155.5
[M+NH4]+ 281.070293 166.3
[M+K]+ 301.999628 157.8
[M+H-H2O]+ 246.033730 146.6
[M+HCOO]- 308.034671 168.3
[M+CH3COO]- 322.050321 187.2
[M+Na-2H]- 284.011136 158.1
[M]+ 263.03592142 155.1
[M]- 263.03701858 155.1
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.