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]+ 302.11690 166.9
[M+Na]+ 324.09884 173.9
[M-H]- 300.10234 163.6
[M+NH4]+ 319.14344 177.1
[M+K]+ 340.07278 169.1
[M+H-H2O]+ 284.10688 158.9
[M+HCOO]- 346.10782 177.7
[M+CH3COO]- 360.12347 196.5
[M+Na-2H]- 322.08429 166.0
[M]+ 301.10907 170.7
[M]- 301.11017 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.