CID 2788682

Isopentyl 2-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio)propanoate

Structural Information

Molecular Formula
C11H17N3O4S
SMILES
CC(C)CCOC(=O)C(C)SC1=NNC(=O)NC1=O
InChI
InChI=1S/C11H17N3O4S/c1-6(2)4-5-18-10(16)7(3)19-9-8(15)12-11(17)14-13-9/h6-7H,4-5H2,1-3H3,(H2,12,14,15,17)
InChIKey
FVDCOFYVXQMGHN-UHFFFAOYSA-N
Compound name
3-methylbutyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

287.09396 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.101236 162.3
[M+Na]+ 310.083178 169.5
[M-H]- 286.086684 159.4
[M+NH4]+ 305.127783 173.1
[M+K]+ 326.057118 165.5
[M+H-H2O]+ 270.091220 154.8
[M+HCOO]- 332.092161 172.4
[M+CH3COO]- 346.107811 194.5
[M+Na-2H]- 308.068626 161.0
[M]+ 287.09341142 165.3
[M]- 287.09450858 165.3
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.