CID 646523

6-phenacylsulfanyl-2h-1,2,4-triazine-3,5-dione

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]+ 264.04375 154.8
[M+Na]+ 286.02569 164.3
[M-H]- 262.02919 155.5
[M+NH4]+ 281.07029 166.3
[M+K]+ 301.99963 157.8
[M+H-H2O]+ 246.03373 146.6
[M+HCOO]- 308.03467 168.3
[M+CH3COO]- 322.05032 187.2
[M+Na-2H]- 284.01114 158.1
[M]+ 263.03592 155.1
[M]- 263.03702 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.