CID 199787

4956-07-4

Structural Information

Molecular Formula
C10H9N3O2S
SMILES
C1=CC=C(C=C1)CSC2=NNC(=O)NC2=O
InChI
InChI=1S/C10H9N3O2S/c14-8-9(12-13-10(15)11-8)16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13,14,15)
InChIKey
OIJCGUQZJJNSLM-UHFFFAOYSA-N
Compound name
6-benzylsulfanyl-2H-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

235.04155 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.048826 148.2
[M+Na]+ 258.030768 158.4
[M-H]- 234.034274 148.9
[M+NH4]+ 253.075373 161.1
[M+K]+ 274.004708 151.6
[M+H-H2O]+ 218.038810 140.2
[M+HCOO]- 280.039751 162.6
[M+CH3COO]- 294.055401 159.4
[M+Na-2H]- 256.016216 152.8
[M]+ 235.04100142 147.9
[M]- 235.04209858 147.9
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.