CID 2788852

Pentyl 2-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio)butanoate

Structural Information

Molecular Formula
C12H19N3O4S
SMILES
CCCCCOC(=O)C(CC)SC1=NNC(=O)NC1=O
InChI
InChI=1S/C12H19N3O4S/c1-3-5-6-7-19-11(17)8(4-2)20-10-9(16)13-12(18)15-14-10/h8H,3-7H2,1-2H3,(H2,13,15,16,18)
InChIKey
CDTPCQIIDWZHNJ-UHFFFAOYSA-N
Compound name
pentyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.10962 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.116896 166.9
[M+Na]+ 324.098838 173.9
[M-H]- 300.102344 163.6
[M+NH4]+ 319.143443 177.1
[M+K]+ 340.072778 169.1
[M+H-H2O]+ 284.106880 158.9
[M+HCOO]- 346.107821 177.7
[M+CH3COO]- 360.123471 196.5
[M+Na-2H]- 322.084286 166.0
[M]+ 301.10907142 170.7
[M]- 301.11016858 170.7
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.