CID 97243

5-hexylthio-6-azauracil

Structural Information

Molecular Formula
C9H15N3O2S
SMILES
CCCCCCSC1C(=O)NC(=O)N=N1
InChI
InChI=1S/C9H15N3O2S/c1-2-3-4-5-6-15-8-7(13)10-9(14)12-11-8/h8H,2-6H2,1H3,(H,10,13,14)
InChIKey
FEUAZRCTHMGLEO-UHFFFAOYSA-N
Compound name
6-hexylsulfanyl-6H-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.0885 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.095776 150.8
[M+Na]+ 252.077718 158.3
[M-H]- 228.081224 148.6
[M+NH4]+ 247.122323 164.9
[M+K]+ 268.051658 154.2
[M+H-H2O]+ 212.085760 143.2
[M+HCOO]- 274.086701 162.7
[M+CH3COO]- 288.102351 186.1
[M+Na-2H]- 250.063166 151.7
[M]+ 229.08795142 151.8
[M]- 229.08904858 151.8
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.